tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-methylcarbamate

C14H24N2O3 — CID 46900495

IUPACtert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-methylcarbamate
SMILESCN(NC1=CC(=O)CC(C)(C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O3/c1-13(2,3)19-12(18)16(6)15-10-7-11(17)9-14(4,5)8-10/h7,15H,8-9H2,1-6H3
InChIKeyIAFITCVMTVGJMO-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-methylcarbamate

tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-methylcarbamate (PubChem CID 46900495) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-methylcarbamate
PubChem CID46900495
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nametert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-methylcarbamate
SMILESCN(NC1=CC(=O)CC(C)(C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O3/c1-13(2,3)19-12(18)16(6)15-10-7-11(17)9-14(4,5)8-10/h7,15H,8-9H2,1-6H3
InChIKeyIAFITCVMTVGJMO-UHFFFAOYSA-N
XLogP2.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-methylcarbamate (CID 46900495) is tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-methylcarbamate is CN(NC1=CC(=O)CC(C)(C)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-methylcarbamate?
The InChIKey is IAFITCVMTVGJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-13(2,3)19-12(18)16(6)15-10-7-11(17)9-14(4,5)8-10/h7,15H,8-9H2,1-6H3.
What are the key properties of tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-methylcarbamate?
tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-methylcarbamate has a molecular weight of 268.36 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-methylcarbamate is sourced from PubChem (CID 46900495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).