COC(=O)C1CC(CN1)OC2=CC=C(C=C2)Br
CAS: 433289-48-6
Name: methyl (2S,4S)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate
SMILES: COC(=O)C1CC(CN1)OC2=CC=C(C=C2)Br

Molecular Processing

Molecular formula
C12H14BrNO3
Molecular weight
300.15
Exact mass
299.0157
XLogP
1.73
TPSA
47.56
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
3
Heavy atoms
17
Rings
2
Aromatic rings
1
Saturated rings
1
Aliphatic rings
1
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.417
Molar refractivity
66.98

Supplementary Information

InChIKey: XYHOQJPKYCQOAN-QWRGUYRKSA-N
Synonyms
METHYL (2S,4S)-4-(4-BROMOPHENOXY)-2-PYRROLIDINECARBOXYLATE433289-48-6methyl (2S,4S)-4-(4-bromophenoxy)pyrrolidine-2-carboxylateSCHEMBL6769375XYHOQJPKYCQOAN-QWRGUYRKSA-NAKOS015835616Cis-4-(4-bromo-phenoxy)-L-proline Methyl Ester
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Involved in 2 reactions→

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