N-[(2S)-butan-2-yl]-N-ethyl-4,4-dimethyl-2,6-dioxocyclohexane-1-carboxamide

C15H25NO3 — CID 98115658

IUPACN-[(2S)-butan-2-yl]-N-ethyl-4,4-dimethyl-2,6-dioxocyclohexane-1-carboxamide
SMILESCC[C@H](C)N(CC)C(=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C15H25NO3/c1-6-10(3)16(7-2)14(19)13-11(17)8-15(4,5)9-12(13)18/h10,13H,6-9H2,1-5H3/t10-/m0/s1
InChIKeyLOVSRDCEAGXGQK-JTQLQIEISA-N
MW267.37 g/mol
LogP2.21
Rot. Bonds4

About N-[(2S)-butan-2-yl]-N-ethyl-4,4-dimethyl-2,6-dioxocyclohexane-1-carboxamide

N-[(2S)-butan-2-yl]-N-ethyl-4,4-dimethyl-2,6-dioxocyclohexane-1-carboxamide (PubChem CID 98115658) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-ethyl-4,4-dimethyl-2,6-dioxocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-ethyl-4,4-dimethyl-2,6-dioxocyclohexane-1-carboxamide
PubChem CID98115658
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC NameN-[(2S)-butan-2-yl]-N-ethyl-4,4-dimethyl-2,6-dioxocyclohexane-1-carboxamide
SMILESCC[C@H](C)N(CC)C(=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C15H25NO3/c1-6-10(3)16(7-2)14(19)13-11(17)8-15(4,5)9-12(13)18/h10,13H,6-9H2,1-5H3/t10-/m0/s1
InChIKeyLOVSRDCEAGXGQK-JTQLQIEISA-N
XLogP2.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[(2S)-butan-2-yl]-N-ethyl-4,4-dimethyl-2,6-dioxocyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-ethyl-4,4-dimethyl-2,6-dioxocyclohexane-1-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-ethyl-4,4-dimethyl-2,6-dioxocyclohexane-1-carboxamide (CID 98115658) is N-[(2S)-butan-2-yl]-N-ethyl-4,4-dimethyl-2,6-dioxocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-ethyl-4,4-dimethyl-2,6-dioxocyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-ethyl-4,4-dimethyl-2,6-dioxocyclohexane-1-carboxamide is CC[C@H](C)N(CC)C(=O)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-ethyl-4,4-dimethyl-2,6-dioxocyclohexane-1-carboxamide?
The InChIKey is LOVSRDCEAGXGQK-JTQLQIEISA-N. The full InChI is InChI=1S/C15H25NO3/c1-6-10(3)16(7-2)14(19)13-11(17)8-15(4,5)9-12(13)18/h10,13H,6-9H2,1-5H3/t10-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-ethyl-4,4-dimethyl-2,6-dioxocyclohexane-1-carboxamide?
N-[(2S)-butan-2-yl]-N-ethyl-4,4-dimethyl-2,6-dioxocyclohexane-1-carboxamide has a molecular weight of 267.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-ethyl-4,4-dimethyl-2,6-dioxocyclohexane-1-carboxamide is sourced from PubChem (CID 98115658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).