tert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C17H30N2O5 — CID 11210057

IUPACtert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(C)CCCCC1=O
InChIInChI=1S/C17H30N2O5/c1-15(2,3)23-13(21)18-19(14(22)24-16(4,5)6)17(7)11-9-8-10-12(17)20/h8-11H2,1-7H3,(H,18,21)
InChIKeyKHDGSTXFZYCYLK-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.57
Rot. Bonds1

About tert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 11210057) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is tert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID11210057
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Nametert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(C)CCCCC1=O
InChIInChI=1S/C17H30N2O5/c1-15(2,3)23-13(21)18-19(14(22)24-16(4,5)6)17(7)11-9-8-10-12(17)20/h8-11H2,1-7H3,(H,18,21)
InChIKeyKHDGSTXFZYCYLK-UHFFFAOYSA-N
XLogP3.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclohexane-1-carboxylate
CID 102072144
methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclopentane-1-carboxylate
CID 134954351
tert-butyl N-[1-[3-chloro-5-(trifluoromethoxy)phenyl]-2-oxocyclohexyl]carbamate
CID 139573486
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate
CID 139535435
tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 139535988
tert-butyl N-[(1R)-1-diethoxyphosphoryl-2-oxocyclohexyl]oxycarbamate
CID 135025425
tert-butyl N-[(3-oxospiro[3.3]heptan-1-yl)methyl]carbamate
CID 139026887
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,5-dioxopyrrolidine-3-carboxylate
CID 67342586
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate
CID 138971197
tert-butyl N-(2-acetyl-3-oxo-1H-inden-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 122233072
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 138971192
tert-butyl 1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxocyclopentane-1-carboxylate
CID 102076053

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 11210057) is tert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(C)CCCCC1=O.
What is the InChIKey of tert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is KHDGSTXFZYCYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-15(2,3)23-13(21)18-19(14(22)24-16(4,5)6)17(7)11-9-8-10-12(17)20/h8-11H2,1-7H3,(H,18,21).
What are the key properties of tert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 342.44 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 11210057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).