methyl 3-[(2,3-difluorobenzoyl)amino]-3-methylpentanoate

C14H17F2NO3 — CID 71863500

IUPACmethyl 3-[(2,3-difluorobenzoyl)amino]-3-methylpentanoate
SMILESCCC(C)(CC(=O)OC)NC(=O)c1cccc(F)c1F
InChIInChI=1S/C14H17F2NO3/c1-4-14(2,8-11(18)20-3)17-13(19)9-6-5-7-10(15)12(9)16/h5-7H,4,8H2,1-3H3,(H,17,19)
InChIKeyZVQYIICDQBSJGZ-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.43
Rot. Bonds5

About methyl 3-[(2,3-difluorobenzoyl)amino]-3-methylpentanoate

methyl 3-[(2,3-difluorobenzoyl)amino]-3-methylpentanoate (PubChem CID 71863500) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is methyl 3-[(2,3-difluorobenzoyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 3-[(2,3-difluorobenzoyl)amino]-3-methylpentanoate
PubChem CID71863500
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Namemethyl 3-[(2,3-difluorobenzoyl)amino]-3-methylpentanoate
SMILESCCC(C)(CC(=O)OC)NC(=O)c1cccc(F)c1F
InChIInChI=1S/C14H17F2NO3/c1-4-14(2,8-11(18)20-3)17-13(19)9-6-5-7-10(15)12(9)16/h5-7H,4,8H2,1-3H3,(H,17,19)
InChIKeyZVQYIICDQBSJGZ-UHFFFAOYSA-N
XLogP2.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-[(2,3-difluorobenzoyl)amino]-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,3-difluorobenzoyl)amino]-3-methylpentanoate?
The IUPAC name of methyl 3-[(2,3-difluorobenzoyl)amino]-3-methylpentanoate (CID 71863500) is methyl 3-[(2,3-difluorobenzoyl)amino]-3-methylpentanoate.
What is the SMILES notation for methyl 3-[(2,3-difluorobenzoyl)amino]-3-methylpentanoate?
The canonical SMILES for methyl 3-[(2,3-difluorobenzoyl)amino]-3-methylpentanoate is CCC(C)(CC(=O)OC)NC(=O)c1cccc(F)c1F.
What is the InChIKey of methyl 3-[(2,3-difluorobenzoyl)amino]-3-methylpentanoate?
The InChIKey is ZVQYIICDQBSJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-4-14(2,8-11(18)20-3)17-13(19)9-6-5-7-10(15)12(9)16/h5-7H,4,8H2,1-3H3,(H,17,19).
What are the key properties of methyl 3-[(2,3-difluorobenzoyl)amino]-3-methylpentanoate?
methyl 3-[(2,3-difluorobenzoyl)amino]-3-methylpentanoate has a molecular weight of 285.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,3-difluorobenzoyl)amino]-3-methylpentanoate is sourced from PubChem (CID 71863500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).