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

C21H22N2O4 — CID 119353518

IUPAC4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C2CCCN2C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C21H22N2O4/c24-19(13-15-5-2-1-3-6-15)23-12-4-7-18(23)20(25)22-14-16-8-10-17(11-9-16)21(26)27/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,22,25)(H,26,27)
InChIKeyXVHSKXUEMFLTNQ-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.23
Rot. Bonds6

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

4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 119353518) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid
PubChem CID119353518
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C2CCCN2C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C21H22N2O4/c24-19(13-15-5-2-1-3-6-15)23-12-4-7-18(23)20(25)22-14-16-8-10-17(11-9-16)21(26)27/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,22,25)(H,26,27)
InChIKeyXVHSKXUEMFLTNQ-UHFFFAOYSA-N
XLogP2.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 136521380
4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
(2S)-N-benzyl-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139302
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
1-(2-phenylacetyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 47720144
(2S)-N-benzyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 110305940
N-cyclopropyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47164597
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
(2S)-1-N-benzyl-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468512
(2S)-1-N-benzyl-2-N-[(4-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468781
N-benzyl-1-[2-(5-methyl-1,2-oxazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 110625854
(2S)-N-[(4-chlorophenyl)methyl]-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 146357876

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid (CID 119353518) is 4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)C2CCCN2C(=O)Cc2ccccc2)cc1.
What is the InChIKey of 4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid?
The InChIKey is XVHSKXUEMFLTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-19(13-15-5-2-1-3-6-15)23-12-4-7-18(23)20(25)22-14-16-8-10-17(11-9-16)21(26)27/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,22,25)(H,26,27).
What are the key properties of 4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid?
4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 366.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119353518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).