(3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid

C19H20ClNO3 — CID 70344447

IUPAC(3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(Cl)cccc1[C@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C19H20ClNO3/c1-24-18-14(8-5-9-17(18)20)15-11-21(12-16(15)19(22)23)10-13-6-3-2-4-7-13/h2-9,15-16H,10-12H2,1H3,(H,22,23)/t15-,16+/m1/s1
InChIKeyUKPLJXKSMPBXJG-CVEARBPZSA-N
MW345.83 g/mol
LogP3.65
Rot. Bonds5

About (3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70344447) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70344447
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name(3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(Cl)cccc1[C@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C19H20ClNO3/c1-24-18-14(8-5-9-17(18)20)15-11-21(12-16(15)19(22)23)10-13-6-3-2-4-7-13/h2-9,15-16H,10-12H2,1H3,(H,22,23)/t15-,16+/m1/s1
InChIKeyUKPLJXKSMPBXJG-CVEARBPZSA-N
XLogP3.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 134162557
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014
1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid
CID 75217579
(3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 71650307
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
(3R,4S)-1-[(4-acetylphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133136093
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70744259
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 54529313

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 70344447) is (3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1c(Cl)cccc1[C@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UKPLJXKSMPBXJG-CVEARBPZSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-24-18-14(8-5-9-17(18)20)15-11-21(12-16(15)19(22)23)10-13-6-3-2-4-7-13/h2-9,15-16H,10-12H2,1H3,(H,22,23)/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 345.83 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70344447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).