tert-butyl N-(3-nitrosopropyl)-N-(2,2,2-trifluoroethyl)carbamate

C10H17F3N2O3 — CID 162566784

IUPACtert-butyl N-(3-nitrosopropyl)-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCN=O)CC(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-9(2,3)18-8(16)15(6-4-5-14-17)7-10(11,12)13/h4-7H2,1-3H3
InChIKeyWLFBOACTDOSSNW-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.94
Rot. Bonds5

About tert-butyl N-(3-nitrosopropyl)-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-(3-nitrosopropyl)-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 162566784) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is tert-butyl N-(3-nitrosopropyl)-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-nitrosopropyl)-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID162566784
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Nametert-butyl N-(3-nitrosopropyl)-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCN=O)CC(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-9(2,3)18-8(16)15(6-4-5-14-17)7-10(11,12)13/h4-7H2,1-3H3
InChIKeyWLFBOACTDOSSNW-UHFFFAOYSA-N
XLogP2.94
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
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tert-butyl N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate
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tert-butyl N-ethyl-N-(4-hydroxybutyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-nitrosopropyl)-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of tert-butyl N-(3-nitrosopropyl)-N-(2,2,2-trifluoroethyl)carbamate (CID 162566784) is tert-butyl N-(3-nitrosopropyl)-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-nitrosopropyl)-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-(3-nitrosopropyl)-N-(2,2,2-trifluoroethyl)carbamate is CC(C)(C)OC(=O)N(CCCN=O)CC(F)(F)F.
What is the InChIKey of tert-butyl N-(3-nitrosopropyl)-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is WLFBOACTDOSSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-9(2,3)18-8(16)15(6-4-5-14-17)7-10(11,12)13/h4-7H2,1-3H3.
What are the key properties of tert-butyl N-(3-nitrosopropyl)-N-(2,2,2-trifluoroethyl)carbamate?
tert-butyl N-(3-nitrosopropyl)-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 270.25 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-nitrosopropyl)-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 162566784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).