(3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid

C11H12ClNO2 — CID 2762108

IUPAC(3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CNC[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C11H12ClNO2/c12-8-3-1-2-7(4-8)9-5-13-6-10(9)11(14)15/h1-4,9-10,13H,5-6H2,(H,14,15)/t9-,10+/m0/s1
InChIKeyBJGWYFRCQPUPCO-VHSXEESVSA-N
MW225.67 g/mol
LogP1.73
Rot. Bonds2

About (3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 2762108) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is (3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID2762108
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name(3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CNC[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C11H12ClNO2/c12-8-3-1-2-7(4-8)9-5-13-6-10(9)11(14)15/h1-4,9-10,13H,5-6H2,(H,14,15)/t9-,10+/m0/s1
InChIKeyBJGWYFRCQPUPCO-VHSXEESVSA-N
XLogP1.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 134162621
4-(3-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 53398348
2-(3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 23423018
(3S,4R)-4-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 46214926
(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762171
(3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)pyrrolidine-3-carboxylic acid
CID 68969877
(3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 56972023
4-[3-(2,2-dimethylpropyl)phenyl]pyrrolidine-3-carboxylic acid
CID 134694800
(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962566
1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]ethanone
CID 39239299
trans-(1S,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 131139995
(3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762183

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid (CID 2762108) is (3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CNC[C@H]1c1cccc(Cl)c1.
What is the InChIKey of (3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BJGWYFRCQPUPCO-VHSXEESVSA-N. The full InChI is InChI=1S/C11H12ClNO2/c12-8-3-1-2-7(4-8)9-5-13-6-10(9)11(14)15/h1-4,9-10,13H,5-6H2,(H,14,15)/t9-,10+/m0/s1.
What are the key properties of (3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 225.67 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 2762108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).