tert-butyl N-nitroso-N-[1-(trifluoromethyl)cyclopropyl]carbamate

C9H13F3N2O3 — CID 162747848

IUPACtert-butyl N-nitroso-N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(N=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O3/c1-7(2,3)17-6(15)14(13-16)8(4-5-8)9(10,11)12/h4-5H2,1-3H3
InChIKeyLNZHWLTYUYJDCZ-UHFFFAOYSA-N
MW254.21 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl N-nitroso-N-[1-(trifluoromethyl)cyclopropyl]carbamate

tert-butyl N-nitroso-N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 162747848) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is tert-butyl N-nitroso-N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-nitroso-N-[1-(trifluoromethyl)cyclopropyl]carbamate
PubChem CID162747848
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Nametert-butyl N-nitroso-N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(N=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O3/c1-7(2,3)17-6(15)14(13-16)8(4-5-8)9(10,11)12/h4-5H2,1-3H3
InChIKeyLNZHWLTYUYJDCZ-UHFFFAOYSA-N
XLogP3.00
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-nitroso-N-[1-(trifluoromethyl)cyclopropyl]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 tert-butyl N-nitroso-N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-nitroso-N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 162747848) is tert-butyl N-nitroso-N-[1-(trifluoromethyl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-nitroso-N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-nitroso-N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)OC(=O)N(N=O)C1(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-nitroso-N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The InChIKey is LNZHWLTYUYJDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-7(2,3)17-6(15)14(13-16)8(4-5-8)9(10,11)12/h4-5H2,1-3H3.
What are the key properties of tert-butyl N-nitroso-N-[1-(trifluoromethyl)cyclopropyl]carbamate?
tert-butyl N-nitroso-N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 254.21 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-nitroso-N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 162747848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).