3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid

C20H21NO4 — CID 129415441

IUPAC3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CCC[C@H]2C[C@@H](O)c2ccccc2)c1
InChIInChI=1S/C20H21NO4/c22-18(14-6-2-1-3-7-14)13-17-10-5-11-21(17)19(23)15-8-4-9-16(12-15)20(24)25/h1-4,6-9,12,17-18,22H,5,10-11,13H2,(H,24,25)/t17-,18+/m0/s1
InChIKeyYAXKFUQWFALJEY-ZWKOTPCHSA-N
MW339.39 g/mol
LogP3.11
Rot. Bonds5

About 3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid

3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid (PubChem CID 129415441) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid
PubChem CID129415441
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CCC[C@H]2C[C@@H](O)c2ccccc2)c1
InChIInChI=1S/C20H21NO4/c22-18(14-6-2-1-3-7-14)13-17-10-5-11-21(17)19(23)15-8-4-9-16(12-15)20(24)25/h1-4,6-9,12,17-18,22H,5,10-11,13H2,(H,24,25)/t17-,18+/m0/s1
InChIKeyYAXKFUQWFALJEY-ZWKOTPCHSA-N
XLogP3.11
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminophenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119816945
[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 96517884
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 111472326
(3,5-difluorophenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472321
[4-(aminomethyl)phenyl]-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 125134428
(2-chloro-4-pyridinyl)-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 97081158
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-4-pyridinyl)methanone
CID 111472354
[2-(dimethylamino)-4-pyridinyl]-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472375
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 111472411
(6-fluoro-2-pyridinyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 109389072
3-amino-1-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
CID 125134386
(3,4-dimethoxy-5-prop-2-enylphenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 71870514

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid?
The IUPAC name of 3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid (CID 129415441) is 3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid is O=C(O)c1cccc(C(=O)N2CCC[C@H]2C[C@@H](O)c2ccccc2)c1.
What is the InChIKey of 3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid?
The InChIKey is YAXKFUQWFALJEY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H21NO4/c22-18(14-6-2-1-3-7-14)13-17-10-5-11-21(17)19(23)15-8-4-9-16(12-15)20(24)25/h1-4,6-9,12,17-18,22H,5,10-11,13H2,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of 3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid?
3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid has a molecular weight of 339.39 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 129415441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).