tert-butyl N-[4-[3-(dimethylamino)-3-oxoprop-1-ynyl]cyclohexyl]-N-methylcarbamate

C17H28N2O3 — CID 69198181

IUPACtert-butyl N-[4-[3-(dimethylamino)-3-oxoprop-1-ynyl]cyclohexyl]-N-methylcarbamate
SMILESCN(C)C(=O)C#CC1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H28N2O3/c1-17(2,3)22-16(21)19(6)14-10-7-13(8-11-14)9-12-15(20)18(4)5/h13-14H,7-8,10-11H2,1-6H3
InChIKeyCSPJBFPHHXACPY-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.50
Rot. Bonds1

About tert-butyl N-[4-[3-(dimethylamino)-3-oxoprop-1-ynyl]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[3-(dimethylamino)-3-oxoprop-1-ynyl]cyclohexyl]-N-methylcarbamate (PubChem CID 69198181) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(dimethylamino)-3-oxoprop-1-ynyl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(dimethylamino)-3-oxoprop-1-ynyl]cyclohexyl]-N-methylcarbamate
PubChem CID69198181
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Nametert-butyl N-[4-[3-(dimethylamino)-3-oxoprop-1-ynyl]cyclohexyl]-N-methylcarbamate
SMILESCN(C)C(=O)C#CC1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H28N2O3/c1-17(2,3)22-16(21)19(6)14-10-7-13(8-11-14)9-12-15(20)18(4)5/h13-14H,7-8,10-11H2,1-6H3
InChIKeyCSPJBFPHHXACPY-UHFFFAOYSA-N
XLogP2.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-cyanocyclopentyl)-N-methylcarbamate
CID 54105856
tert-butyl N-methyl-N-[4-(methylamino)cyclohexyl]carbamate;hydrochloride
CID 18397394
tert-butyl N-(4-carbamoylcyclohexyl)-N-methylcarbamate
CID 91554229
methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylate
CID 23062642
tert-butyl N-[(3S)-3-aminocyclopentyl]-N-methylcarbamate
CID 146670008
3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid
CID 22567910
tert-butyl N-[4-[(4-aminocyclohexyl)amino]cyclohexyl]-N-methylcarbamate
CID 107255751
tert-butyl N-cyclopent-3-en-1-yl-N-methylcarbamate
CID 172587185
tert-butyl N-methyl-N-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate
CID 87119309
tert-butyl N-methyl-N-[4-[(3-methylcyclobutyl)amino]cyclohexyl]carbamate
CID 107255790
tert-butyl N-methyl-N-[4-(2-methylpropylamino)cyclohexyl]carbamate
CID 107255742
tert-butyl N-methyl-N-[4-[(3-methylcyclopentyl)amino]cyclohexyl]carbamate
CID 107255892

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(dimethylamino)-3-oxoprop-1-ynyl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[3-(dimethylamino)-3-oxoprop-1-ynyl]cyclohexyl]-N-methylcarbamate (CID 69198181) is tert-butyl N-[4-[3-(dimethylamino)-3-oxoprop-1-ynyl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(dimethylamino)-3-oxoprop-1-ynyl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[3-(dimethylamino)-3-oxoprop-1-ynyl]cyclohexyl]-N-methylcarbamate is CN(C)C(=O)C#CC1CCC(N(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[3-(dimethylamino)-3-oxoprop-1-ynyl]cyclohexyl]-N-methylcarbamate?
The InChIKey is CSPJBFPHHXACPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-17(2,3)22-16(21)19(6)14-10-7-13(8-11-14)9-12-15(20)18(4)5/h13-14H,7-8,10-11H2,1-6H3.
What are the key properties of tert-butyl N-[4-[3-(dimethylamino)-3-oxoprop-1-ynyl]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[3-(dimethylamino)-3-oxoprop-1-ynyl]cyclohexyl]-N-methylcarbamate has a molecular weight of 308.42 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(dimethylamino)-3-oxoprop-1-ynyl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 69198181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).