tert-butyl N-but-2-ynyl-N-(2,2-dimethylcyclohexyl)carbamate

C17H29NO2 — CID 129187838

IUPACtert-butyl N-but-2-ynyl-N-(2,2-dimethylcyclohexyl)carbamate
SMILESCC#CCN(C(=O)OC(C)(C)C)C1CCCCC1(C)C
InChIInChI=1S/C17H29NO2/c1-7-8-13-18(15(19)20-16(2,3)4)14-11-9-10-12-17(14,5)6/h14H,9-13H2,1-6H3
InChIKeyCUGTXWOFPUAIHF-UHFFFAOYSA-N
MW279.42 g/mol
LogP4.22
Rot. Bonds2

About tert-butyl N-but-2-ynyl-N-(2,2-dimethylcyclohexyl)carbamate

tert-butyl N-but-2-ynyl-N-(2,2-dimethylcyclohexyl)carbamate (PubChem CID 129187838) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is tert-butyl N-but-2-ynyl-N-(2,2-dimethylcyclohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-but-2-ynyl-N-(2,2-dimethylcyclohexyl)carbamate
PubChem CID129187838
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Nametert-butyl N-but-2-ynyl-N-(2,2-dimethylcyclohexyl)carbamate
SMILESCC#CCN(C(=O)OC(C)(C)C)C1CCCCC1(C)C
InChIInChI=1S/C17H29NO2/c1-7-8-13-18(15(19)20-16(2,3)4)14-11-9-10-12-17(14,5)6/h14H,9-13H2,1-6H3
InChIKeyCUGTXWOFPUAIHF-UHFFFAOYSA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-amino-N-but-2-ynylcarbamate
CID 91623321
2-[cyclooctyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 22476048
tert-butyl N-cyclobutyl-N-(3-hydroxypropyl)carbamate
CID 22397314
tert-butyl N-cyclopentyl-N-(2-oxobut-3-ynyl)carbamate
CID 165471358
4-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 166513792
2-[carboxymethyl-(2,2-dimethylcyclohexyl)amino]acetic acid
CID 79852520
tert-butyl N-cyclopropyl-N-[[(2S)-piperidin-2-yl]methyl]carbamate
CID 96555647
tert-butyl N-(2-aminoethyl)-N-(2-methylcyclohexyl)carbamate
CID 50987788
1-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]cyclopropane-1-carboxylic acid
CID 84812701
methyl 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67008317
tert-butyl N-butyl-N-cyclopropylcarbamate
CID 63788161
tert-butyl N-but-2-ynyl-N-(2-methylprop-2-enoyl)carbamate
CID 177412109

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-but-2-ynyl-N-(2,2-dimethylcyclohexyl)carbamate?
The IUPAC name of tert-butyl N-but-2-ynyl-N-(2,2-dimethylcyclohexyl)carbamate (CID 129187838) is tert-butyl N-but-2-ynyl-N-(2,2-dimethylcyclohexyl)carbamate.
What is the SMILES notation for tert-butyl N-but-2-ynyl-N-(2,2-dimethylcyclohexyl)carbamate?
The canonical SMILES for tert-butyl N-but-2-ynyl-N-(2,2-dimethylcyclohexyl)carbamate is CC#CCN(C(=O)OC(C)(C)C)C1CCCCC1(C)C.
What is the InChIKey of tert-butyl N-but-2-ynyl-N-(2,2-dimethylcyclohexyl)carbamate?
The InChIKey is CUGTXWOFPUAIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-7-8-13-18(15(19)20-16(2,3)4)14-11-9-10-12-17(14,5)6/h14H,9-13H2,1-6H3.
What are the key properties of tert-butyl N-but-2-ynyl-N-(2,2-dimethylcyclohexyl)carbamate?
tert-butyl N-but-2-ynyl-N-(2,2-dimethylcyclohexyl)carbamate has a molecular weight of 279.42 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-but-2-ynyl-N-(2,2-dimethylcyclohexyl)carbamate is sourced from PubChem (CID 129187838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).