4-chloro-2-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzonitrile

C12H13ClN2O2 — CID 164638827

IUPAC4-chloro-2-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzonitrile
SMILESCO[C@H]1CN(c2cc(Cl)ccc2C#N)C[C@@H]1O
InChIInChI=1S/C12H13ClN2O2/c1-17-12-7-15(6-11(12)16)10-4-9(13)3-2-8(10)5-14/h2-4,11-12,16H,6-7H2,1H3/t11-,12-/m0/s1
InChIKeyVRYJCTSQCFHNGI-RYUDHWBXSA-N
MW252.70 g/mol
LogP1.41
Rot. Bonds2

About 4-chloro-2-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzonitrile

4-chloro-2-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzonitrile (PubChem CID 164638827) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 4-chloro-2-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzonitrile
PubChem CID164638827
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name4-chloro-2-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzonitrile
SMILESCO[C@H]1CN(c2cc(Cl)ccc2C#N)C[C@@H]1O
InChIInChI=1S/C12H13ClN2O2/c1-17-12-7-15(6-11(12)16)10-4-9(13)3-2-8(10)5-14/h2-4,11-12,16H,6-7H2,1H3/t11-,12-/m0/s1
InChIKeyVRYJCTSQCFHNGI-RYUDHWBXSA-N
XLogP1.41
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-2-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-chloro-2-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzonitrile (CID 164638827) is 4-chloro-2-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-chloro-2-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzonitrile is CO[C@H]1CN(c2cc(Cl)ccc2C#N)C[C@@H]1O.
What is the InChIKey of 4-chloro-2-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzonitrile?
The InChIKey is VRYJCTSQCFHNGI-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-17-12-7-15(6-11(12)16)10-4-9(13)3-2-8(10)5-14/h2-4,11-12,16H,6-7H2,1H3/t11-,12-/m0/s1.
What are the key properties of 4-chloro-2-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzonitrile?
4-chloro-2-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzonitrile has a molecular weight of 252.70 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 164638827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).