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

C16H28N2O3 — CID 46900496

IUPACtert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-propylcarbamate
SMILESCCCN(NC1=CC(=O)CC(C)(C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O3/c1-7-8-18(14(20)21-15(2,3)4)17-12-9-13(19)11-16(5,6)10-12/h9,17H,7-8,10-11H2,1-6H3
InChIKeyMKNRDRCHQBZEBB-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.41
Rot. Bonds4

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

tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-propylcarbamate (PubChem CID 46900496) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-propylcarbamate
PubChem CID46900496
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nametert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-propylcarbamate
SMILESCCCN(NC1=CC(=O)CC(C)(C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O3/c1-7-8-18(14(20)21-15(2,3)4)17-12-9-13(19)11-16(5,6)10-12/h9,17H,7-8,10-11H2,1-6H3
InChIKeyMKNRDRCHQBZEBB-UHFFFAOYSA-N
XLogP3.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.41
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-propylcarbamate?
The IUPAC name of tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-propylcarbamate (CID 46900496) is tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-propylcarbamate is CCCN(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-propylcarbamate?
The InChIKey is MKNRDRCHQBZEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-7-8-18(14(20)21-15(2,3)4)17-12-9-13(19)11-16(5,6)10-12/h9,17H,7-8,10-11H2,1-6H3.
What are the key properties of tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-propylcarbamate?
tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-propylcarbamate has a molecular weight of 296.41 g/mol, XLogP of 3.41, 4 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-propylcarbamate is sourced from PubChem (CID 46900496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).