3-[4-[(2R)-pyrrolidin-2-yl]phenyl]benzoic acid

C17H17NO2 — CID 125012094

IUPAC3-[4-[(2R)-pyrrolidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc([C@H]3CCCN3)cc2)c1
InChIInChI=1S/C17H17NO2/c19-17(20)15-4-1-3-14(11-15)12-6-8-13(9-7-12)16-5-2-10-18-16/h1,3-4,6-9,11,16,18H,2,5,10H2,(H,19,20)/t16-/m1/s1
InChIKeyVVAQQECFVCXGCB-MRXNPFEDSA-N
MW267.33 g/mol
LogP3.48
Rot. Bonds3

About 3-[4-[(2R)-pyrrolidin-2-yl]phenyl]benzoic acid

3-[4-[(2R)-pyrrolidin-2-yl]phenyl]benzoic acid (PubChem CID 125012094) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[4-[(2R)-pyrrolidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(2R)-pyrrolidin-2-yl]phenyl]benzoic acid
PubChem CID125012094
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name3-[4-[(2R)-pyrrolidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc([C@H]3CCCN3)cc2)c1
InChIInChI=1S/C17H17NO2/c19-17(20)15-4-1-3-14(11-15)12-6-8-13(9-7-12)16-5-2-10-18-16/h1,3-4,6-9,11,16,18H,2,5,10H2,(H,19,20)/t16-/m1/s1
InChIKeyVVAQQECFVCXGCB-MRXNPFEDSA-N
XLogP3.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-[(2S)-azepan-2-yl]phenyl]benzoic acid
CID 124941416
2-(4-pyrrolidin-2-ylphenyl)benzoic acid
CID 110162717
3-(4-carboxyphenyl)benzoic acid
CID 11550488
(2S)-2-(3-phenylphenyl)piperidine;hydrochloride
CID 171195217
3-chloro-4-[(2R)-pyrrolidin-2-yl]benzoic acid
CID 66519198
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride
CID 66519532
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
2-amino-5-[(2S)-pyrrolidin-2-yl]benzoic acid
CID 66519029
3-(3-carboxyphenyl)piperidine-2-carboxylic acid
CID 165483280
5-pyrrolidin-2-ylpyridine-2-carboxylic acid
CID 55296830

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-pyrrolidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[(2R)-pyrrolidin-2-yl]phenyl]benzoic acid (CID 125012094) is 3-[4-[(2R)-pyrrolidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[(2R)-pyrrolidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[(2R)-pyrrolidin-2-yl]phenyl]benzoic acid is O=C(O)c1cccc(-c2ccc([C@H]3CCCN3)cc2)c1.
What is the InChIKey of 3-[4-[(2R)-pyrrolidin-2-yl]phenyl]benzoic acid?
The InChIKey is VVAQQECFVCXGCB-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17NO2/c19-17(20)15-4-1-3-14(11-15)12-6-8-13(9-7-12)16-5-2-10-18-16/h1,3-4,6-9,11,16,18H,2,5,10H2,(H,19,20)/t16-/m1/s1.
What are the key properties of 3-[4-[(2R)-pyrrolidin-2-yl]phenyl]benzoic acid?
3-[4-[(2R)-pyrrolidin-2-yl]phenyl]benzoic acid has a molecular weight of 267.33 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-pyrrolidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 125012094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).