ethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate

C11H18N2O3 — CID 5197333

IUPACethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate
SMILESCCOC(=O)NNC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C11H18N2O3/c1-4-16-10(15)13-12-8-5-9(14)7-11(2,3)6-8/h5,12H,4,6-7H2,1-3H3,(H,13,15)
InChIKeyGMOMCVQHDUVJLG-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.51
Rot. Bonds3

About ethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate

ethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate (PubChem CID 5197333) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate
PubChem CID5197333
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate
SMILESCCOC(=O)NNC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C11H18N2O3/c1-4-16-10(15)13-12-8-5-9(14)7-11(2,3)6-8/h5,12H,4,6-7H2,1-3H3,(H,13,15)
InChIKeyGMOMCVQHDUVJLG-UHFFFAOYSA-N
XLogP1.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
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 ethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate?
The IUPAC name of ethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate (CID 5197333) is ethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate.
What is the SMILES notation for ethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate?
The canonical SMILES for ethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate is CCOC(=O)NNC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of ethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate?
The InChIKey is GMOMCVQHDUVJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-16-10(15)13-12-8-5-9(14)7-11(2,3)6-8/h5,12H,4,6-7H2,1-3H3,(H,13,15).
What are the key properties of ethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate?
ethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate has a molecular weight of 226.28 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate is sourced from PubChem (CID 5197333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).