methyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate

C14H21NO4 — CID 7335067

IUPACmethyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate
SMILESCCC/N=C/C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O
InChIInChI=1S/C14H21NO4/c1-5-6-15-8-9-10(16)7-14(2,3)11(12(9)17)13(18)19-4/h8-9,11H,5-7H2,1-4H3/b15-8+/t9?,11-/m0/s1
InChIKeyQOFVEQSKNQGZDN-GOZARTFYSA-N
MW267.32 g/mol
LogP1.44
Rot. Bonds4

About methyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate

methyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate (PubChem CID 7335067) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate
PubChem CID7335067
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate
SMILESCCC/N=C/C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O
InChIInChI=1S/C14H21NO4/c1-5-6-15-8-9-10(16)7-14(2,3)11(12(9)17)13(18)19-4/h8-9,11H,5-7H2,1-4H3/b15-8+/t9?,11-/m0/s1
InChIKeyQOFVEQSKNQGZDN-GOZARTFYSA-N
XLogP1.44
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 7369991
trans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate
CID 7335078
methyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 7335074
trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 6543144
methyl (1R)-2-hydroxy-6,6-dimethyl-4-oxo-3-(propyliminomethyl)cyclohex-2-ene-1-carboxylate
CID 136780611
methyl 2,2-dimethyl-4,6-dioxo-5-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexane-1-carboxylate
CID 2834777
cis-methyl (1S,5S)-5-butanoyl-4-[(2R)-1-hydroxybutan-2-yl]imino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 7307934
cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 98185650
cis-methyl (1S,5S)-5-butanoyl-4-tert-butylimino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 7307937
methyl (1S)-3-(butyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136780612
methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136782857
6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
CID 7426928

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate (CID 7335067) is methyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate is CCC/N=C/C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O.
What is the InChIKey of methyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate?
The InChIKey is QOFVEQSKNQGZDN-GOZARTFYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-5-6-15-8-9-10(16)7-14(2,3)11(12(9)17)13(18)19-4/h8-9,11H,5-7H2,1-4H3/b15-8+/t9?,11-/m0/s1.
What are the key properties of methyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate?
methyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 7335067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).