2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid

C12H13FN2O3 — CID 79265189

IUPAC2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C12H13FN2O3/c1-2-6-15(8-11(16)17)12(18)14-10-5-3-4-9(13)7-10/h2-5,7H,1,6,8H2,(H,14,18)(H,16,17)
InChIKeyVNPFWWRNACMTRO-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.93
Rot. Bonds5

About 2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid

2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid (PubChem CID 79265189) has the molecular formula C12H13FN2O3 and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
PubChem CID79265189
Molecular FormulaC12H13FN2O3
Molecular Weight252.25 g/mol
Exact Mass252.09
IUPAC Name2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C12H13FN2O3/c1-2-6-15(8-11(16)17)12(18)14-10-5-3-4-9(13)7-10/h2-5,7H,1,6,8H2,(H,14,18)(H,16,17)
InChIKeyVNPFWWRNACMTRO-UHFFFAOYSA-N
XLogP1.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79264574
2-[(2,4-difluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79264322
2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 114840318
2-[(3-fluoro-4-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79276907
2-[(3,4-dicyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107792084
2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107614616
3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid
CID 115340495
2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79277035
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107576347
2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid
CID 79277046
2-[[2-(3-fluorophenoxy)acetyl]-prop-2-enylamino]acetic acid
CID 79256898
2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 82819343

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid (CID 79265189) is 2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid?
The InChIKey is VNPFWWRNACMTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-2-6-15(8-11(16)17)12(18)14-10-5-3-4-9(13)7-10/h2-5,7H,1,6,8H2,(H,14,18)(H,16,17).
What are the key properties of 2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid?
2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid has a molecular weight of 252.25 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79265189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).