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

C18H30N2O3 — CID 46900497

IUPACtert-butyl N-cyclopentyl-N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate
SMILESCC1(C)CC(=O)C=C(NN(C(=O)OC(C)(C)C)C2CCCC2)C1
InChIInChI=1S/C18H30N2O3/c1-17(2,3)23-16(22)20(14-8-6-7-9-14)19-13-10-15(21)12-18(4,5)11-13/h10,14,19H,6-9,11-12H2,1-5H3
InChIKeyCZGWWIKKVLDCSM-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.94
Rot. Bonds3

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

tert-butyl N-cyclopentyl-N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate (PubChem CID 46900497) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-cyclopentyl-N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopentyl-N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate
PubChem CID46900497
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl N-cyclopentyl-N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate
SMILESCC1(C)CC(=O)C=C(NN(C(=O)OC(C)(C)C)C2CCCC2)C1
InChIInChI=1S/C18H30N2O3/c1-17(2,3)23-16(22)20(14-8-6-7-9-14)19-13-10-15(21)12-18(4,5)11-13/h10,14,19H,6-9,11-12H2,1-5H3
InChIKeyCZGWWIKKVLDCSM-UHFFFAOYSA-N
XLogP3.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.94
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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Related Compounds

tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-methylcarbamate
CID 46900495
tert-butyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N-propylcarbamate
CID 46900496
1-[(5,5-Dimethyl-3-oxocyclohexen-1-yl)amino]pyrrolidin-2-one
CID 86049040

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopentyl-N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate?
The IUPAC name of tert-butyl N-cyclopentyl-N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate (CID 46900497) is tert-butyl N-cyclopentyl-N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate.
What is the SMILES notation for tert-butyl N-cyclopentyl-N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate?
The canonical SMILES for tert-butyl N-cyclopentyl-N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate is CC1(C)CC(=O)C=C(NN(C(=O)OC(C)(C)C)C2CCCC2)C1.
What is the InChIKey of tert-butyl N-cyclopentyl-N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate?
The InChIKey is CZGWWIKKVLDCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-17(2,3)23-16(22)20(14-8-6-7-9-14)19-13-10-15(21)12-18(4,5)11-13/h10,14,19H,6-9,11-12H2,1-5H3.
What are the key properties of tert-butyl N-cyclopentyl-N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate?
tert-butyl N-cyclopentyl-N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate has a molecular weight of 322.45 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopentyl-N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate is sourced from PubChem (CID 46900497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).