ethyl N-tert-butyl-N-[2-(trifluoromethyl)cyclopent-2-en-1-yl]carbamate

C13H20F3NO2 — CID 157445884

IUPACethyl N-tert-butyl-N-[2-(trifluoromethyl)cyclopent-2-en-1-yl]carbamate
SMILESCCOC(=O)N(C1CCC=C1C(F)(F)F)C(C)(C)C
InChIInChI=1S/C13H20F3NO2/c1-5-19-11(18)17(12(2,3)4)10-8-6-7-9(10)13(14,15)16/h7,10H,5-6,8H2,1-4H3
InChIKeyBSFGCSBBUVPVLB-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.89
Rot. Bonds2

About ethyl N-tert-butyl-N-[2-(trifluoromethyl)cyclopent-2-en-1-yl]carbamate

ethyl N-tert-butyl-N-[2-(trifluoromethyl)cyclopent-2-en-1-yl]carbamate (PubChem CID 157445884) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is ethyl N-tert-butyl-N-[2-(trifluoromethyl)cyclopent-2-en-1-yl]carbamate.

Molecular Properties

Compound Nameethyl N-tert-butyl-N-[2-(trifluoromethyl)cyclopent-2-en-1-yl]carbamate
PubChem CID157445884
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Nameethyl N-tert-butyl-N-[2-(trifluoromethyl)cyclopent-2-en-1-yl]carbamate
SMILESCCOC(=O)N(C1CCC=C1C(F)(F)F)C(C)(C)C
InChIInChI=1S/C13H20F3NO2/c1-5-19-11(18)17(12(2,3)4)10-8-6-7-9(10)13(14,15)16/h7,10H,5-6,8H2,1-4H3
InChIKeyBSFGCSBBUVPVLB-UHFFFAOYSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl N-tert-butyl-N-[2-(trifluoromethyl)cyclopent-2-en-1-yl]carbamate 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 ethyl N-tert-butyl-N-[2-(trifluoromethyl)cyclopent-2-en-1-yl]carbamate?
The IUPAC name of ethyl N-tert-butyl-N-[2-(trifluoromethyl)cyclopent-2-en-1-yl]carbamate (CID 157445884) is ethyl N-tert-butyl-N-[2-(trifluoromethyl)cyclopent-2-en-1-yl]carbamate.
What is the SMILES notation for ethyl N-tert-butyl-N-[2-(trifluoromethyl)cyclopent-2-en-1-yl]carbamate?
The canonical SMILES for ethyl N-tert-butyl-N-[2-(trifluoromethyl)cyclopent-2-en-1-yl]carbamate is CCOC(=O)N(C1CCC=C1C(F)(F)F)C(C)(C)C.
What is the InChIKey of ethyl N-tert-butyl-N-[2-(trifluoromethyl)cyclopent-2-en-1-yl]carbamate?
The InChIKey is BSFGCSBBUVPVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2/c1-5-19-11(18)17(12(2,3)4)10-8-6-7-9(10)13(14,15)16/h7,10H,5-6,8H2,1-4H3.
What are the key properties of ethyl N-tert-butyl-N-[2-(trifluoromethyl)cyclopent-2-en-1-yl]carbamate?
ethyl N-tert-butyl-N-[2-(trifluoromethyl)cyclopent-2-en-1-yl]carbamate has a molecular weight of 279.30 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-tert-butyl-N-[2-(trifluoromethyl)cyclopent-2-en-1-yl]carbamate is sourced from PubChem (CID 157445884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).