4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid

C13H15FN2O5 — CID 122086927

IUPAC4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid
SMILESCOC(=O)c1ccc(NC(=O)NCCCC(=O)O)cc1F
InChIInChI=1S/C13H15FN2O5/c1-21-12(19)9-5-4-8(7-10(9)14)16-13(20)15-6-2-3-11(17)18/h4-5,7H,2-3,6H2,1H3,(H,17,18)(H2,15,16,20)
InChIKeyXGYFEGPZRNSHMA-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.60
Rot. Bonds6

About 4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid

4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid (PubChem CID 122086927) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid
PubChem CID122086927
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid
SMILESCOC(=O)c1ccc(NC(=O)NCCCC(=O)O)cc1F
InChIInChI=1S/C13H15FN2O5/c1-21-12(19)9-5-4-8(7-10(9)14)16-13(20)15-6-2-3-11(17)18/h4-5,7H,2-3,6H2,1H3,(H,17,18)(H2,15,16,20)
InChIKeyXGYFEGPZRNSHMA-UHFFFAOYSA-N
XLogP1.60
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122076172
4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid
CID 122093225
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122089682
4-[[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]butanoic acid
CID 122089327
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733
4-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122095047
7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
CID 61468600
6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 61468358
4-[(4-ethyl-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 122094954
4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122087871
4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 82859610

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid (CID 122086927) is 4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid is COC(=O)c1ccc(NC(=O)NCCCC(=O)O)cc1F.
What is the InChIKey of 4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid?
The InChIKey is XGYFEGPZRNSHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-21-12(19)9-5-4-8(7-10(9)14)16-13(20)15-6-2-3-11(17)18/h4-5,7H,2-3,6H2,1H3,(H,17,18)(H2,15,16,20).
What are the key properties of 4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid?
4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid has a molecular weight of 298.27 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122086927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).