2-[(4-chloro-3-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid

C14H15ClFNO3 — CID 107889838

IUPAC2-[(4-chloro-3-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1ccc(Cl)c(F)c1)(C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C14H15ClFNO3/c1-14(13(19)20,12(18)17-9-3-4-9)7-8-2-5-10(15)11(16)6-8/h2,5-6,9H,3-4,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyAXUFFJUHASQWNP-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.39
Rot. Bonds5

About 2-[(4-chloro-3-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid

2-[(4-chloro-3-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid (PubChem CID 107889838) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
PubChem CID107889838
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Name2-[(4-chloro-3-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1ccc(Cl)c(F)c1)(C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C14H15ClFNO3/c1-14(13(19)20,12(18)17-9-3-4-9)7-8-2-5-10(15)11(16)6-8/h2,5-6,9H,3-4,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyAXUFFJUHASQWNP-UHFFFAOYSA-N
XLogP2.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid (CID 107889838) is 2-[(4-chloro-3-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid is CC(Cc1ccc(Cl)c(F)c1)(C(=O)O)C(=O)NC1CC1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid?
The InChIKey is AXUFFJUHASQWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3/c1-14(13(19)20,12(18)17-9-3-4-9)7-8-2-5-10(15)11(16)6-8/h2,5-6,9H,3-4,7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid?
2-[(4-chloro-3-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid has a molecular weight of 299.73 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 107889838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).