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

C11H13Cl2NO2 — CID 2762110

IUPAC(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO2.ClH/c12-8-3-1-7(2-4-8)9-5-13-6-10(9)11(14)15;/h1-4,9-10,13H,5-6H2,(H,14,15);1H/t9-,10+;/m0./s1
InChIKeyOIMCKZOWSJOMID-BAUSSPIASA-N
MW262.14 g/mol
LogP2.15
Rot. Bonds2

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

(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 2762110) has the molecular formula C11H13Cl2NO2 and a molecular weight of 262.14 g/mol. Its IUPAC name is (3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID2762110
Molecular FormulaC11H13Cl2NO2
Molecular Weight262.14 g/mol
Exact Mass261.03
IUPAC Name(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO2.ClH/c12-8-3-1-7(2-4-8)9-5-13-6-10(9)11(14)15;/h1-4,9-10,13H,5-6H2,(H,14,15);1H/t9-,10+;/m0./s1
InChIKeyOIMCKZOWSJOMID-BAUSSPIASA-N
XLogP2.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Baclofen
CID 2284
Arbaclofen
CID 44602
(S)-Baclofen
CID 44600
Baclofen zwitterion
CID 78422631
4-Amino-3-(2-chlorophenyl)butanoic acid
CID 21950279
Benzenepropanoic acid, beta-(aminomethyl)-4-chloro-, hydrochloride (1:1)
CID 6602720
CID 6918881
CID 6918881
(3R)-4-amino-3-(2-chlorophenyl)butanoic acid
CID 44297702
Arbaclofen Hydrochloride
CID 44601
4-Amino-2-(4-chlorophenyl)butanoic acid--hydrogen chloride (1/1)
CID 48213
(R)-5-Amino-3-(4-chloro-phenyl)-pentanoic acid
CID 10491829
(2S,3S,4S)-3-Carboxymethyl-4-[1-(4-chloro-phenyl)-vinyl]-pyrrolidine-2-carboxylic acid
CID 10566879

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 2762110) is (3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is OIMCKZOWSJOMID-BAUSSPIASA-N. The full InChI is InChI=1S/C11H12ClNO2.ClH/c12-8-3-1-7(2-4-8)9-5-13-6-10(9)11(14)15;/h1-4,9-10,13H,5-6H2,(H,14,15);1H/t9-,10+;/m0./s1.
What are the key properties of (3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 262.14 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 2762110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).