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

C13H10FN3O3 — CID 79283991

IUPAC2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Nc1cccc(F)c1C#N
InChIInChI=1S/C13H10FN3O3/c1-2-6-17(8-12(18)19)13(20)16-11-5-3-4-10(14)9(11)7-15/h1,3-5H,6,8H2,(H,16,20)(H,18,19)
InChIKeyHFEIFYGOXNFSQY-UHFFFAOYSA-N
MW275.24 g/mol
LogP1.25
Rot. Bonds4

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

2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid (PubChem CID 79283991) has the molecular formula C13H10FN3O3 and a molecular weight of 275.24 g/mol. Its IUPAC name is 2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
PubChem CID79283991
Molecular FormulaC13H10FN3O3
Molecular Weight275.24 g/mol
Exact Mass275.07
IUPAC Name2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Nc1cccc(F)c1C#N
InChIInChI=1S/C13H10FN3O3/c1-2-6-17(8-12(18)19)13(20)16-11-5-3-4-10(14)9(11)7-15/h1,3-5H,6,8H2,(H,16,20)(H,18,19)
InChIKeyHFEIFYGOXNFSQY-UHFFFAOYSA-N
XLogP1.25
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid
CID 107438042
2-[(2,6-difluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284756
2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
CID 43656161
2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283373
2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid
CID 107642217
3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61201782
3-amino-N-(2-cyano-3-fluorophenyl)propanamide
CID 43580751
2-[(2-cyano-3-fluorophenyl)carbamoyl-methylamino]propanoic acid
CID 62639026
2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 107792081
2-[2-(2-cyano-3-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 2814775
2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid
CID 114002681
N-(2-cyano-3-fluorophenyl)propanamide
CID 43580352

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid (CID 79283991) is 2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)Nc1cccc(F)c1C#N.
What is the InChIKey of 2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid?
The InChIKey is HFEIFYGOXNFSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O3/c1-2-6-17(8-12(18)19)13(20)16-11-5-3-4-10(14)9(11)7-15/h1,3-5H,6,8H2,(H,16,20)(H,18,19).
What are the key properties of 2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid?
2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid has a molecular weight of 275.24 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).