N-tert-butyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide

C13H21NO2 — CID 101055450

IUPACN-tert-butyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide
SMILESCN(C(=O)C1=CC(C)(C)CC1=O)C(C)(C)C
InChIInChI=1S/C13H21NO2/c1-12(2,3)14(6)11(16)9-7-13(4,5)8-10(9)15/h7H,8H2,1-6H3
InChIKeyJCPZLCRHLANQQU-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.17
Rot. Bonds1

About N-tert-butyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide

N-tert-butyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide (PubChem CID 101055450) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is N-tert-butyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide
PubChem CID101055450
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC NameN-tert-butyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide
SMILESCN(C(=O)C1=CC(C)(C)CC1=O)C(C)(C)C
InChIInChI=1S/C13H21NO2/c1-12(2,3)14(6)11(16)9-7-13(4,5)8-10(9)15/h7H,8H2,1-6H3
InChIKeyJCPZLCRHLANQQU-UHFFFAOYSA-N
XLogP2.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-5-oxo-N-propan-2-ylcyclopentene-1-carboxamide
CID 11830330
N,N-diethyl-5-oxocyclopentene-1-carboxamide
CID 15548449
5-oxo-N,N-di(propan-2-yl)cyclopentene-1-carboxamide
CID 15548451
N,3,3-trimethyl-5-oxo-N-prop-2-enylcyclopentene-1-carboxamide
CID 15548462
N-tert-butyl-3,3-dimethyl-5-oxo-N-prop-2-enylcyclopentene-1-carboxamide
CID 15548463
N,3,3-trimethyl-5-oxo-N-pent-4-enylcyclopentene-1-carboxamide
CID 101055440
3,3-dimethyl-5-oxo-N,N-bis(prop-2-enyl)cyclopentene-1-carboxamide
CID 101994280
3,4-ditert-butyl-1,6-dimethyl-2H-azepine-5,7-dione
CID 23592069
3-tert-butyl-1,6-dimethyl-4-propan-2-yl-2H-azepine-5,7-dione
CID 58414437
N,N-diethyl-3,3,5-trimethyl-6-oxocyclohexene-1-carboxamide
CID 153787554
1-Tert-butyl-3-(3,3-dimethylbutanoyl)pyridin-2-one;ethane
CID 160638741
N,N-diethyl-3,3-dimethyl-6-oxocyclohexene-1-carboxamide
CID 10900235

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide?
The IUPAC name of N-tert-butyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide (CID 101055450) is N-tert-butyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide.
What is the SMILES notation for N-tert-butyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide?
The canonical SMILES for N-tert-butyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide is CN(C(=O)C1=CC(C)(C)CC1=O)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide?
The InChIKey is JCPZLCRHLANQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-12(2,3)14(6)11(16)9-7-13(4,5)8-10(9)15/h7H,8H2,1-6H3.
What are the key properties of N-tert-butyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide?
N-tert-butyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide has a molecular weight of 223.32 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide is sourced from PubChem (CID 101055450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).