2-tert-butyl-4-(difluoromethyl)pyrrolidine-1-carboxylic acid

C10H17F2NO2 — CID 138544305

IUPAC2-tert-butyl-4-(difluoromethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(C(F)F)CN1C(=O)O
InChIInChI=1S/C10H17F2NO2/c1-10(2,3)7-4-6(8(11)12)5-13(7)9(14)15/h6-8H,4-5H2,1-3H3,(H,14,15)
InChIKeyKVEKBVUMNXGPMN-UHFFFAOYSA-N
MW221.25 g/mol
LogP2.67
Rot. Bonds1

About 2-tert-butyl-4-(difluoromethyl)pyrrolidine-1-carboxylic acid

2-tert-butyl-4-(difluoromethyl)pyrrolidine-1-carboxylic acid (PubChem CID 138544305) has the molecular formula C10H17F2NO2 and a molecular weight of 221.25 g/mol. Its IUPAC name is 2-tert-butyl-4-(difluoromethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(difluoromethyl)pyrrolidine-1-carboxylic acid
PubChem CID138544305
Molecular FormulaC10H17F2NO2
Molecular Weight221.25 g/mol
Exact Mass221.12
IUPAC Name2-tert-butyl-4-(difluoromethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(C(F)F)CN1C(=O)O
InChIInChI=1S/C10H17F2NO2/c1-10(2,3)7-4-6(8(11)12)5-13(7)9(14)15/h6-8H,4-5H2,1-3H3,(H,14,15)
InChIKeyKVEKBVUMNXGPMN-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-tert-butyl-4-(difluoromethyl)pyrrolidine-1-carboxylic acid 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 2-tert-butyl-4-(difluoromethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(difluoromethyl)pyrrolidine-1-carboxylic acid (CID 138544305) is 2-tert-butyl-4-(difluoromethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(difluoromethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(difluoromethyl)pyrrolidine-1-carboxylic acid is CC(C)(C)C1CC(C(F)F)CN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-(difluoromethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is KVEKBVUMNXGPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO2/c1-10(2,3)7-4-6(8(11)12)5-13(7)9(14)15/h6-8H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 2-tert-butyl-4-(difluoromethyl)pyrrolidine-1-carboxylic acid?
2-tert-butyl-4-(difluoromethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 221.25 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(difluoromethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138544305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).