4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid

C21H24N2O4 — CID 122020978

IUPAC4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCCC2CC(O)c2ccccc2)cc1
InChIInChI=1S/C21H24N2O4/c24-19(16-5-2-1-3-6-16)13-18-7-4-12-23(18)21(27)22-14-15-8-10-17(11-9-15)20(25)26/h1-3,5-6,8-11,18-19,24H,4,7,12-14H2,(H,22,27)(H,25,26)
InChIKeyHQZYBCSBAXXSNN-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.18
Rot. Bonds6

About 4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid

4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122020978) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122020978
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCCC2CC(O)c2ccccc2)cc1
InChIInChI=1S/C21H24N2O4/c24-19(16-5-2-1-3-6-16)13-18-7-4-12-23(18)21(27)22-14-15-8-10-17(11-9-15)20(25)26/h1-3,5-6,8-11,18-19,24H,4,7,12-14H2,(H,22,27)(H,25,26)
InChIKeyHQZYBCSBAXXSNN-UHFFFAOYSA-N
XLogP3.18
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide
CID 95909147
4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019638
N-benzyl-2-(2-hydroxypropyl)pyrrolidine-1-carboxamide
CID 103837231
2-(2-hydroxy-2-phenylethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 111476043
(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide
CID 124516223
N-[(1-ethylcyclopropyl)methyl]-2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carboxamide
CID 111841104
[4-(aminomethyl)phenyl]-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 125134428
(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidine-1-carboxamide
CID 95932321
2-(2-hydroxy-2-phenylethyl)-N-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide
CID 71868512
(2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carboxamide
CID 124880451
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carboxamide
CID 111505139
3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid
CID 129415441

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid (CID 122020978) is 4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)N2CCCC2CC(O)c2ccccc2)cc1.
What is the InChIKey of 4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is HQZYBCSBAXXSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c24-19(16-5-2-1-3-6-16)13-18-7-4-12-23(18)21(27)22-14-15-8-10-17(11-9-15)20(25)26/h1-3,5-6,8-11,18-19,24H,4,7,12-14H2,(H,22,27)(H,25,26).
What are the key properties of 4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 368.43 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).