3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid

C15H18FN3O4 — CID 122080094

IUPAC3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ccc(N2CCCC2=O)c(F)c1
InChIInChI=1S/C15H18FN3O4/c1-18(8-6-14(21)22)15(23)17-10-4-5-12(11(16)9-10)19-7-2-3-13(19)20/h4-5,9H,2-3,6-8H2,1H3,(H,17,23)(H,21,22)
InChIKeyNIBREUZRMMSDMV-UHFFFAOYSA-N
MW323.32 g/mol
LogP1.89
Rot. Bonds5

About 3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid

3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid (PubChem CID 122080094) has the molecular formula C15H18FN3O4 and a molecular weight of 323.32 g/mol. Its IUPAC name is 3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid
PubChem CID122080094
Molecular FormulaC15H18FN3O4
Molecular Weight323.32 g/mol
Exact Mass323.13
IUPAC Name3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ccc(N2CCCC2=O)c(F)c1
InChIInChI=1S/C15H18FN3O4/c1-18(8-6-14(21)22)15(23)17-10-4-5-12(11(16)9-10)19-7-2-3-13(19)20/h4-5,9H,2-3,6-8H2,1H3,(H,17,23)(H,21,22)
InChIKeyNIBREUZRMMSDMV-UHFFFAOYSA-N
XLogP1.89
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propyl]-N-methylcarbamate
CID 146146034
4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid
CID 122080097
2-amino-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methoxypropanamide
CID 120989674
3-[methyl-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)carbamoyl]amino]propanoic acid
CID 122088702
4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122080093
4-(cyclopentanecarbonylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]cyclohexane-1-carboxamide
CID 86939743
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 86939565
3,5-dichloro-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methoxybenzamide
CID 86939994
3-(4-fluoro-3-methoxyphenyl)-1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]urea
CID 72899838
2-(benzylcarbamoylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylbutanamide
CID 86940023
N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 86939681
(Z)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-fluorophenyl)but-2-enamide
CID 86939695

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid (CID 122080094) is 3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1ccc(N2CCCC2=O)c(F)c1.
What is the InChIKey of 3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid?
The InChIKey is NIBREUZRMMSDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O4/c1-18(8-6-14(21)22)15(23)17-10-4-5-12(11(16)9-10)19-7-2-3-13(19)20/h4-5,9H,2-3,6-8H2,1H3,(H,17,23)(H,21,22).
What are the key properties of 3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid?
3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid has a molecular weight of 323.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122080094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).