tert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C17H30N2O5 — CID 11462005

IUPACtert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC1CCCC(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H30N2O5/c1-11-9-8-10-12(13(11)20)19(15(22)24-17(5,6)7)18-14(21)23-16(2,3)4/h11-12H,8-10H2,1-7H3,(H,18,21)
InChIKeyAIGVHCZSXQOLKB-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.42
Rot. Bonds1

About tert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 11462005) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is tert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID11462005
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Nametert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC1CCCC(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H30N2O5/c1-11-9-8-10-12(13(11)20)19(15(22)24-17(5,6)7)18-14(21)23-16(2,3)4/h11-12H,8-10H2,1-7H3,(H,18,21)
InChIKeyAIGVHCZSXQOLKB-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
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

tert-butyl N-(2-methyl-4-oxoazetidin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 19788657
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate
CID 134960024
tert-butyl N,N-di(cyclobutyl)carbamate
CID 162343429
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 71698262
tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 130204947
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclopentane-1-carboxylate
CID 134954351
tert-butyl N-methoxycarbonyl-N-(4-methyl-2-oxocyclopentyl)carbamate
CID 90328403
acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 162336358
tert-butyl N-[(1S)-1-cyclobutyl-2-oxoethyl]carbamate
CID 137364869
tert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11210057

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 11462005) is tert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC1CCCC(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is AIGVHCZSXQOLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-11-9-8-10-12(13(11)20)19(15(22)24-17(5,6)7)18-14(21)23-16(2,3)4/h11-12H,8-10H2,1-7H3,(H,18,21).
What are the key properties of tert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 342.44 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 11462005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).