2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid

C10H10ClFN2O3 — CID 4584725

IUPAC2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid
SMILESCC(NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C10H10ClFN2O3/c1-5(9(15)16)13-10(17)14-6-2-3-8(12)7(11)4-6/h2-5H,1H3,(H,15,16)(H2,13,14,17)
InChIKeyHCGMTDJHDOAWAR-UHFFFAOYSA-N
MW260.65 g/mol
LogP2.07
Rot. Bonds3

About 2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid

2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid (PubChem CID 4584725) has the molecular formula C10H10ClFN2O3 and a molecular weight of 260.65 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid
PubChem CID4584725
Molecular FormulaC10H10ClFN2O3
Molecular Weight260.65 g/mol
Exact Mass260.04
IUPAC Name2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid
SMILESCC(NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C10H10ClFN2O3/c1-5(9(15)16)13-10(17)14-6-2-3-8(12)7(11)4-6/h2-5H,1H3,(H,15,16)(H2,13,14,17)
InChIKeyHCGMTDJHDOAWAR-UHFFFAOYSA-N
XLogP2.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.65
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid (CID 4584725) is 2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid is CC(NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid?
The InChIKey is HCGMTDJHDOAWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2O3/c1-5(9(15)16)13-10(17)14-6-2-3-8(12)7(11)4-6/h2-5H,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid?
2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid has a molecular weight of 260.65 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 4584725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).