tert-butyl 2-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]acetate

C12H19F2NO3 — CID 147259856

IUPACtert-butyl 2-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]acetate
SMILESCC(C)(C)OC(=O)CC1(C(=O)NCC(F)F)CC1
InChIInChI=1S/C12H19F2NO3/c1-11(2,3)18-9(16)6-12(4-5-12)10(17)15-7-8(13)14/h8H,4-7H2,1-3H3,(H,15,17)
InChIKeyCOIUDXZRENKJSN-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.88
Rot. Bonds5

About tert-butyl 2-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]acetate

tert-butyl 2-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]acetate (PubChem CID 147259856) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is tert-butyl 2-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]acetate
PubChem CID147259856
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Nametert-butyl 2-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]acetate
SMILESCC(C)(C)OC(=O)CC1(C(=O)NCC(F)F)CC1
InChIInChI=1S/C12H19F2NO3/c1-11(2,3)18-9(16)6-12(4-5-12)10(17)15-7-8(13)14/h8H,4-7H2,1-3H3,(H,15,17)
InChIKeyCOIUDXZRENKJSN-UHFFFAOYSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]acetate 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 tert-butyl 2-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]acetate?
The IUPAC name of tert-butyl 2-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]acetate (CID 147259856) is tert-butyl 2-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]acetate.
What is the SMILES notation for tert-butyl 2-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]acetate?
The canonical SMILES for tert-butyl 2-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]acetate is CC(C)(C)OC(=O)CC1(C(=O)NCC(F)F)CC1.
What is the InChIKey of tert-butyl 2-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]acetate?
The InChIKey is COIUDXZRENKJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-11(2,3)18-9(16)6-12(4-5-12)10(17)15-7-8(13)14/h8H,4-7H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl 2-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]acetate?
tert-butyl 2-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]acetate has a molecular weight of 263.28 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]acetate is sourced from PubChem (CID 147259856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).