4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid

C15H18FN3O4 — CID 122080097

IUPAC4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccc(N2CCCC2=O)c(F)c1
InChIInChI=1S/C15H18FN3O4/c16-11-9-10(18-15(23)17-7-1-4-14(21)22)5-6-12(11)19-8-2-3-13(19)20/h5-6,9H,1-4,7-8H2,(H,21,22)(H2,17,18,23)
InChIKeyWSCJEKCYDHHHJK-UHFFFAOYSA-N
MW323.32 g/mol
LogP1.94
Rot. Bonds6

About 4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid

4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid (PubChem CID 122080097) has the molecular formula C15H18FN3O4 and a molecular weight of 323.32 g/mol. Its IUPAC name is 4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid
PubChem CID122080097
Molecular FormulaC15H18FN3O4
Molecular Weight323.32 g/mol
Exact Mass323.13
IUPAC Name4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccc(N2CCCC2=O)c(F)c1
InChIInChI=1S/C15H18FN3O4/c16-11-9-10(18-15(23)17-7-1-4-14(21)22)5-6-12(11)19-8-2-3-13(19)20/h5-6,9H,1-4,7-8H2,(H,21,22)(H2,17,18,23)
InChIKeyWSCJEKCYDHHHJK-UHFFFAOYSA-N
XLogP1.94
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122080094
4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122080093
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 86940012
1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 43076606
2-(benzylcarbamoylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylbutanamide
CID 86940023
4-(cyclopentanecarbonylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]cyclohexane-1-carboxamide
CID 86939743
2-amino-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methoxypropanamide
CID 120989674
1-[(4-fluorophenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 38203655
4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122086927
1-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-methoxypropyl)thiourea
CID 43076575
4-[(4-fluoro-3-morpholin-4-ylsulfonylphenyl)carbamoylamino]butanoic acid
CID 122076915

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid (CID 122080097) is 4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)Nc1ccc(N2CCCC2=O)c(F)c1.
What is the InChIKey of 4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is WSCJEKCYDHHHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O4/c16-11-9-10(18-15(23)17-7-1-4-14(21)22)5-6-12(11)19-8-2-3-13(19)20/h5-6,9H,1-4,7-8H2,(H,21,22)(H2,17,18,23).
What are the key properties of 4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid?
4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 323.32 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122080097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).