2-[cyclopropyl(formyl)amino]-2-(2,4-dichloro-5-fluorophenyl)propanoic acid

C13H12Cl2FNO3 — CID 63688552

IUPAC2-[cyclopropyl(formyl)amino]-2-(2,4-dichloro-5-fluorophenyl)propanoic acid
SMILESCC(C(=O)O)(c1cc(F)c(Cl)cc1Cl)N(C=O)C1CC1
InChIInChI=1S/C13H12Cl2FNO3/c1-13(12(19)20,17(6-18)7-2-3-7)8-4-11(16)10(15)5-9(8)14/h4-7H,2-3H2,1H3,(H,19,20)
InChIKeyMLBLWTRUCNLEIW-UHFFFAOYSA-N
MW320.15 g/mol
LogP3.05
Rot. Bonds5

About 2-[cyclopropyl(formyl)amino]-2-(2,4-dichloro-5-fluorophenyl)propanoic acid

2-[cyclopropyl(formyl)amino]-2-(2,4-dichloro-5-fluorophenyl)propanoic acid (PubChem CID 63688552) has the molecular formula C13H12Cl2FNO3 and a molecular weight of 320.15 g/mol. Its IUPAC name is 2-[cyclopropyl(formyl)amino]-2-(2,4-dichloro-5-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl(formyl)amino]-2-(2,4-dichloro-5-fluorophenyl)propanoic acid
PubChem CID63688552
Molecular FormulaC13H12Cl2FNO3
Molecular Weight320.15 g/mol
Exact Mass319.02
IUPAC Name2-[cyclopropyl(formyl)amino]-2-(2,4-dichloro-5-fluorophenyl)propanoic acid
SMILESCC(C(=O)O)(c1cc(F)c(Cl)cc1Cl)N(C=O)C1CC1
InChIInChI=1S/C13H12Cl2FNO3/c1-13(12(19)20,17(6-18)7-2-3-7)8-4-11(16)10(15)5-9(8)14/h4-7H,2-3H2,1H3,(H,19,20)
InChIKeyMLBLWTRUCNLEIW-UHFFFAOYSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(formyl)amino]-2-(2,4-dichloro-5-fluorophenyl)propanoic acid?
The IUPAC name of 2-[cyclopropyl(formyl)amino]-2-(2,4-dichloro-5-fluorophenyl)propanoic acid (CID 63688552) is 2-[cyclopropyl(formyl)amino]-2-(2,4-dichloro-5-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[cyclopropyl(formyl)amino]-2-(2,4-dichloro-5-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[cyclopropyl(formyl)amino]-2-(2,4-dichloro-5-fluorophenyl)propanoic acid is CC(C(=O)O)(c1cc(F)c(Cl)cc1Cl)N(C=O)C1CC1.
What is the InChIKey of 2-[cyclopropyl(formyl)amino]-2-(2,4-dichloro-5-fluorophenyl)propanoic acid?
The InChIKey is MLBLWTRUCNLEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FNO3/c1-13(12(19)20,17(6-18)7-2-3-7)8-4-11(16)10(15)5-9(8)14/h4-7H,2-3H2,1H3,(H,19,20).
What are the key properties of 2-[cyclopropyl(formyl)amino]-2-(2,4-dichloro-5-fluorophenyl)propanoic acid?
2-[cyclopropyl(formyl)amino]-2-(2,4-dichloro-5-fluorophenyl)propanoic acid has a molecular weight of 320.15 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(formyl)amino]-2-(2,4-dichloro-5-fluorophenyl)propanoic acid is sourced from PubChem (CID 63688552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).