tert-butyl 3-acetyl-3-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxopiperidine-1-carboxylate

C21H31NO6 — CID 134853114

IUPACtert-butyl 3-acetyl-3-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxopiperidine-1-carboxylate
SMILESC=C(CC1(C(C)=O)CCCN(C(=O)OC(C)(C)C)C1=O)C(C)(C(C)=O)C(C)=O
InChIInChI=1S/C21H31NO6/c1-13(20(8,14(2)23)15(3)24)12-21(16(4)25)10-9-11-22(17(21)26)18(27)28-19(5,6)7/h1,9-12H2,2-8H3
InChIKeyDHXTYJVXYYWTOC-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.25
Rot. Bonds6

About tert-butyl 3-acetyl-3-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxopiperidine-1-carboxylate

tert-butyl 3-acetyl-3-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxopiperidine-1-carboxylate (PubChem CID 134853114) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl 3-acetyl-3-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-acetyl-3-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxopiperidine-1-carboxylate
PubChem CID134853114
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Nametert-butyl 3-acetyl-3-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxopiperidine-1-carboxylate
SMILESC=C(CC1(C(C)=O)CCCN(C(=O)OC(C)(C)C)C1=O)C(C)(C(C)=O)C(C)=O
InChIInChI=1S/C21H31NO6/c1-13(20(8,14(2)23)15(3)24)12-21(16(4)25)10-9-11-22(17(21)26)18(27)28-19(5,6)7/h1,9-12H2,2-8H3
InChIKeyDHXTYJVXYYWTOC-UHFFFAOYSA-N
XLogP3.25
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-acetyl-3-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxopiperidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetyl-3-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-acetyl-3-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxopiperidine-1-carboxylate (CID 134853114) is tert-butyl 3-acetyl-3-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-acetyl-3-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-acetyl-3-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxopiperidine-1-carboxylate is C=C(CC1(C(C)=O)CCCN(C(=O)OC(C)(C)C)C1=O)C(C)(C(C)=O)C(C)=O.
What is the InChIKey of tert-butyl 3-acetyl-3-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxopiperidine-1-carboxylate?
The InChIKey is DHXTYJVXYYWTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6/c1-13(20(8,14(2)23)15(3)24)12-21(16(4)25)10-9-11-22(17(21)26)18(27)28-19(5,6)7/h1,9-12H2,2-8H3.
What are the key properties of tert-butyl 3-acetyl-3-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxopiperidine-1-carboxylate?
tert-butyl 3-acetyl-3-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxopiperidine-1-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyl-3-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 134853114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).