[(3R,4S)-3-[(3-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone

C21H24ClNO2 — CID 142424359

IUPAC[(3R,4S)-3-[(3-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCO[C@@H]1CN(C(=O)c2cc(C)ccc2C)C[C@H]1Cc1cccc(Cl)c1
InChIInChI=1S/C21H24ClNO2/c1-14-7-8-15(2)19(9-14)21(24)23-12-17(20(13-23)25-3)10-16-5-4-6-18(22)11-16/h4-9,11,17,20H,10,12-13H2,1-3H3/t17-,20-/m1/s1
InChIKeyHZKHXFXMNMTPFS-YLJYHZDGSA-N
MW357.88 g/mol
LogP4.29
Rot. Bonds4

About [(3R,4S)-3-[(3-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone

[(3R,4S)-3-[(3-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (PubChem CID 142424359) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is [(3R,4S)-3-[(3-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-[(3-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
PubChem CID142424359
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Name[(3R,4S)-3-[(3-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCO[C@@H]1CN(C(=O)c2cc(C)ccc2C)C[C@H]1Cc1cccc(Cl)c1
InChIInChI=1S/C21H24ClNO2/c1-14-7-8-15(2)19(9-14)21(24)23-12-17(20(13-23)25-3)10-16-5-4-6-18(22)11-16/h4-9,11,17,20H,10,12-13H2,1-3H3/t17-,20-/m1/s1
InChIKeyHZKHXFXMNMTPFS-YLJYHZDGSA-N
XLogP4.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3R,4S)-3-[(3-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone 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 [(3R,4S)-3-[(3-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The IUPAC name of [(3R,4S)-3-[(3-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (CID 142424359) is [(3R,4S)-3-[(3-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.
What is the SMILES notation for [(3R,4S)-3-[(3-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The canonical SMILES for [(3R,4S)-3-[(3-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone is CO[C@@H]1CN(C(=O)c2cc(C)ccc2C)C[C@H]1Cc1cccc(Cl)c1.
What is the InChIKey of [(3R,4S)-3-[(3-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The InChIKey is HZKHXFXMNMTPFS-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H24ClNO2/c1-14-7-8-15(2)19(9-14)21(24)23-12-17(20(13-23)25-3)10-16-5-4-6-18(22)11-16/h4-9,11,17,20H,10,12-13H2,1-3H3/t17-,20-/m1/s1.
What are the key properties of [(3R,4S)-3-[(3-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
[(3R,4S)-3-[(3-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone has a molecular weight of 357.88 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-[(3-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone is sourced from PubChem (CID 142424359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).