(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate

C14H21F3N2O3 — CID 167481314

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate
SMILESCC1(C)C2CN(C(=O)CNC(=O)OC(C)(C)C(F)(F)F)CC21
InChIInChI=1S/C14H21F3N2O3/c1-12(2)8-6-19(7-9(8)12)10(20)5-18-11(21)22-13(3,4)14(15,16)17/h8-9H,5-7H2,1-4H3,(H,18,21)
InChIKeyJZZLBDGGCQVVHY-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.17
Rot. Bonds3

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate (PubChem CID 167481314) has the molecular formula C14H21F3N2O3 and a molecular weight of 322.33 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate
PubChem CID167481314
Molecular FormulaC14H21F3N2O3
Molecular Weight322.33 g/mol
Exact Mass322.15
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate
SMILESCC1(C)C2CN(C(=O)CNC(=O)OC(C)(C)C(F)(F)F)CC21
InChIInChI=1S/C14H21F3N2O3/c1-12(2)8-6-19(7-9(8)12)10(20)5-18-11(21)22-13(3,4)14(15,16)17/h8-9H,5-7H2,1-4H3,(H,18,21)
InChIKeyJZZLBDGGCQVVHY-UHFFFAOYSA-N
XLogP2.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate (CID 167481314) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate is CC1(C)C2CN(C(=O)CNC(=O)OC(C)(C)C(F)(F)F)CC21.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate?
The InChIKey is JZZLBDGGCQVVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O3/c1-12(2)8-6-19(7-9(8)12)10(20)5-18-11(21)22-13(3,4)14(15,16)17/h8-9H,5-7H2,1-4H3,(H,18,21).
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate has a molecular weight of 322.33 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 167481314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).