[(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl] 2-methylbenzoate

C14H15F2NO3 — CID 172838250

IUPAC[(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@H]1CCN(C(=O)C(F)F)C1
InChIInChI=1S/C14H15F2NO3/c1-9-4-2-3-5-11(9)14(19)20-10-6-7-17(8-10)13(18)12(15)16/h2-5,10,12H,6-8H2,1H3/t10-/m0/s1
InChIKeyWLHKNZAHKPJJDS-JTQLQIEISA-N
MW283.27 g/mol
LogP2.02
Rot. Bonds3

About [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl] 2-methylbenzoate

[(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl] 2-methylbenzoate (PubChem CID 172838250) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl] 2-methylbenzoate
PubChem CID172838250
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Name[(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@H]1CCN(C(=O)C(F)F)C1
InChIInChI=1S/C14H15F2NO3/c1-9-4-2-3-5-11(9)14(19)20-10-6-7-17(8-10)13(18)12(15)16/h2-5,10,12H,6-8H2,1H3/t10-/m0/s1
InChIKeyWLHKNZAHKPJJDS-JTQLQIEISA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl] 2-methylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

4-Fluoro-benzoic acid 1-methyl-2-pyrrolidin-1-yl-ethyl ester
CID 24746780
(2-Oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate
CID 2355165
5-Hydroxy-3,4-dihydro-2H-pyrrol-3-yl benzoate
CID 13195060
2,2-Dimethyl-1-(pyrrolidin-1-ylmethyl)propyl benzoate
CID 24761164
1-Methylpiperidin-3-YL 2-methylbenzoate hydrochloride
CID 2928045
3-Fluoro-benzoic acid 1-methyl-2-pyrrolidin-1-yl-ethyl ester
CID 23724357
3-Methyl-benzoic acid 1-methyl-2-pyrrolidin-1-yl-ethyl ester
CID 24746813
Benzoic acid, 2,6-dimethyl-, 2-(1-pyrrolidinyl)ethyl ester
CID 57773
(2-Oxo-2-pyrrolidin-1-ylethyl) 3,5-dimethylbenzoate
CID 2407834
Biphenyl-2-carboxylic acid 2-diethylamino-1-methyl-ethyl ester
CID 13640210
[2-Oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(trifluoromethyl)benzoate
CID 16273708
Benzoic acid dibutylcarbamoylmethyl ester
CID 14033053

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl] 2-methylbenzoate?
The IUPAC name of [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl] 2-methylbenzoate (CID 172838250) is [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl] 2-methylbenzoate.
What is the SMILES notation for [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl] 2-methylbenzoate?
The canonical SMILES for [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl] 2-methylbenzoate is Cc1ccccc1C(=O)O[C@H]1CCN(C(=O)C(F)F)C1.
What is the InChIKey of [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl] 2-methylbenzoate?
The InChIKey is WLHKNZAHKPJJDS-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15F2NO3/c1-9-4-2-3-5-11(9)14(19)20-10-6-7-17(8-10)13(18)12(15)16/h2-5,10,12H,6-8H2,1H3/t10-/m0/s1.
What are the key properties of [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl] 2-methylbenzoate?
[(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl] 2-methylbenzoate has a molecular weight of 283.27 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2,2-difluoroacetyl)pyrrolidin-3-yl] 2-methylbenzoate is sourced from PubChem (CID 172838250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).