3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid

C21H21FN2O4 — CID 45338450

IUPAC3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cccc(CN2CCCC2=O)c1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O4/c22-17-8-6-15(7-9-17)18(12-20(26)27)23-21(28)16-4-1-3-14(11-16)13-24-10-2-5-19(24)25/h1,3-4,6-9,11,18H,2,5,10,12-13H2,(H,23,28)(H,26,27)
InChIKeyFGNXTRMNMIABFK-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.89
Rot. Bonds7

About 3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid

3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid (PubChem CID 45338450) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid
PubChem CID45338450
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cccc(CN2CCCC2=O)c1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O4/c22-17-8-6-15(7-9-17)18(12-20(26)27)23-21(28)16-4-1-3-14(11-16)13-24-10-2-5-19(24)25/h1,3-4,6-9,11,18H,2,5,10,12-13H2,(H,23,28)(H,26,27)
InChIKeyFGNXTRMNMIABFK-UHFFFAOYSA-N
XLogP2.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 45339810
N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9150722
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9162465
N-(2-benzamidoethyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 38231106
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55856735
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 94012016
(3R)-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoic acid
CID 51521923
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9258728
methyl (2S)-3,3-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]butanoate
CID 56794232
N-[1-(3,4-diethoxyphenyl)ethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55407060
3-[(2-oxopyrrolidin-1-yl)methyl]-N-(2-phenylsulfanylethyl)benzamide
CID 9483183
N-cyclopentyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9209303

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid (CID 45338450) is 3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1cccc(CN2CCCC2=O)c1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid?
The InChIKey is FGNXTRMNMIABFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c22-17-8-6-15(7-9-17)18(12-20(26)27)23-21(28)16-4-1-3-14(11-16)13-24-10-2-5-19(24)25/h1,3-4,6-9,11,18H,2,5,10,12-13H2,(H,23,28)(H,26,27).
What are the key properties of 3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid?
3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid has a molecular weight of 384.41 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 45338450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).