4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid

C18H18ClNO2 — CID 95725305

IUPAC4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2CCN(Cc3ccccc3Cl)C2)cc1
InChIInChI=1S/C18H18ClNO2/c19-17-4-2-1-3-16(17)12-20-10-9-15(11-20)13-5-7-14(8-6-13)18(21)22/h1-8,15H,9-12H2,(H,21,22)/t15-/m1/s1
InChIKeyNRGSZQGEXKYPCE-OAHLLOKOSA-N
MW315.80 g/mol
LogP4.03
Rot. Bonds4

About 4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid

4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid (PubChem CID 95725305) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid
PubChem CID95725305
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2CCN(Cc3ccccc3Cl)C2)cc1
InChIInChI=1S/C18H18ClNO2/c19-17-4-2-1-3-16(17)12-20-10-9-15(11-20)13-5-7-14(8-6-13)18(21)22/h1-8,15H,9-12H2,(H,21,22)/t15-/m1/s1
InChIKeyNRGSZQGEXKYPCE-OAHLLOKOSA-N
XLogP4.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
3-chloro-1-[(2-chlorophenyl)methyl]pyrrolidine
CID 63388048
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
(4-chlorophenyl)-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 60561002
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-cyclopropylmethanone
CID 155674268
1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 3889228
1-[(2-chlorophenyl)methyl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 166602716
4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 95729737
1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde
CID 102548694
(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 6962119
4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid
CID 102670024
1-[(2-chlorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917385

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid (CID 95725305) is 4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid is O=C(O)c1ccc([C@@H]2CCN(Cc3ccccc3Cl)C2)cc1.
What is the InChIKey of 4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid?
The InChIKey is NRGSZQGEXKYPCE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18ClNO2/c19-17-4-2-1-3-16(17)12-20-10-9-15(11-20)13-5-7-14(8-6-13)18(21)22/h1-8,15H,9-12H2,(H,21,22)/t15-/m1/s1.
What are the key properties of 4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid?
4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid has a molecular weight of 315.80 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 95725305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).