tert-butyl N-[[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]methyl]carbamate

C13H23F3N2O3 — CID 82711430

IUPACtert-butyl N-[[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC1NOCC(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-12(2,3)21-11(19)17-7-9-5-4-6-10(9)18-20-8-13(14,15)16/h9-10,18H,4-8H2,1-3H3,(H,17,19)
InChIKeyRKYIPTDUCJAOSG-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.76
Rot. Bonds5

About tert-butyl N-[[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]methyl]carbamate

tert-butyl N-[[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]methyl]carbamate (PubChem CID 82711430) has the molecular formula C13H23F3N2O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is tert-butyl N-[[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]methyl]carbamate
PubChem CID82711430
Molecular FormulaC13H23F3N2O3
Molecular Weight312.33 g/mol
Exact Mass312.17
IUPAC Nametert-butyl N-[[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC1NOCC(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-12(2,3)21-11(19)17-7-9-5-4-6-10(9)18-20-8-13(14,15)16/h9-10,18H,4-8H2,1-3H3,(H,17,19)
InChIKeyRKYIPTDUCJAOSG-UHFFFAOYSA-N
XLogP2.76
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]methyl]carbamate (CID 82711430) is tert-butyl N-[[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCC1NOCC(F)(F)F.
What is the InChIKey of tert-butyl N-[[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]methyl]carbamate?
The InChIKey is RKYIPTDUCJAOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O3/c1-12(2,3)21-11(19)17-7-9-5-4-6-10(9)18-20-8-13(14,15)16/h9-10,18H,4-8H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]methyl]carbamate?
tert-butyl N-[[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]methyl]carbamate has a molecular weight of 312.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]methyl]carbamate is sourced from PubChem (CID 82711430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).