3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid

C21H22N2O3 — CID 122031637

IUPAC3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2CC(=O)N(C3CC3c3ccccc3)C2)c1
InChIInChI=1S/C21H22N2O3/c24-20-10-17(22-12-14-5-4-8-16(9-14)21(25)26)13-23(20)19-11-18(19)15-6-2-1-3-7-15/h1-9,17-19,22H,10-13H2,(H,25,26)
InChIKeyKRHNFHMZONWHBQ-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.63
Rot. Bonds6

About 3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid

3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid (PubChem CID 122031637) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
PubChem CID122031637
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2CC(=O)N(C3CC3c3ccccc3)C2)c1
InChIInChI=1S/C21H22N2O3/c24-20-10-17(22-12-14-5-4-8-16(9-14)21(25)26)13-23(20)19-11-18(19)15-6-2-1-3-7-15/h1-9,17-19,22H,10-13H2,(H,25,26)
InChIKeyKRHNFHMZONWHBQ-UHFFFAOYSA-N
XLogP2.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]pyridine-2-carboxylic acid
CID 122054063
1-[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]-3-[3-(2,2,2-trifluoroethoxymethyl)phenyl]urea
CID 166231289
3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid
CID 103248031
1-(3-hydroxypropyl)-3-[(3R)-5-oxo-1-[(1S,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]urea
CID 124507736
3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid
CID 122129337
3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid
CID 122035121
4-(aminomethyl)-N-[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]oxane-4-carboxamide;hydrochloride
CID 120936806
cis-(1S,2R)-2-(2-fluorophenyl)-N-[(3R)-5-oxo-1-[(1R,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]cyclopropane-1-carboxamide
CID 124865903
3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122034683
4-(chloromethyl)-1-(2-phenylcyclopropyl)pyrrolidin-2-one
CID 168506461
3-[[(3-phenylcyclobutyl)amino]methyl]benzamide
CID 43664689
3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid
CID 122033330

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid (CID 122031637) is 3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNC2CC(=O)N(C3CC3c3ccccc3)C2)c1.
What is the InChIKey of 3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid?
The InChIKey is KRHNFHMZONWHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-20-10-17(22-12-14-5-4-8-16(9-14)21(25)26)13-23(20)19-11-18(19)15-6-2-1-3-7-15/h1-9,17-19,22H,10-13H2,(H,25,26).
What are the key properties of 3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid?
3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid has a molecular weight of 350.42 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122031637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).