tert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate

C15H23NO6 — CID 177302806

IUPACtert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate
SMILESCCOC(=O)C(=O)C1CN(C(=O)OC(C)(C)C)C[C@H](C)C1=O
InChIInChI=1S/C15H23NO6/c1-6-21-13(19)12(18)10-8-16(7-9(2)11(10)17)14(20)22-15(3,4)5/h9-10H,6-8H2,1-5H3/t9-,10?/m0/s1
InChIKeyQSQGJYBTNHPYGO-RGURZIINSA-N
MW313.35 g/mol
LogP1.19
Rot. Bonds3

About tert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate

tert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate (PubChem CID 177302806) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is tert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate
PubChem CID177302806
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Nametert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate
SMILESCCOC(=O)C(=O)C1CN(C(=O)OC(C)(C)C)C[C@H](C)C1=O
InChIInChI=1S/C15H23NO6/c1-6-21-13(19)12(18)10-8-16(7-9(2)11(10)17)14(20)22-15(3,4)5/h9-10H,6-8H2,1-5H3/t9-,10?/m0/s1
InChIKeyQSQGJYBTNHPYGO-RGURZIINSA-N
XLogP1.19
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-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

Related Compounds

tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
CID 98047446
tert-butyl 4-(2-ethoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 138110908
tert-butyl 7-(2-ethoxy-2-oxoacetyl)-8-oxo-5-azaspiro[2.5]octane-5-carboxylate;tert-butyl 8-oxo-5-azaspiro[2.5]octane-5-carboxylate;diethyl oxalate
CID 165000264
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
CID 59022540
ethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate
CID 59238369
(3R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 143112271
1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate
CID 97135989
1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate
CID 95757497
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 97178628
tert-butyl 3-[(2R)-1-ethoxy-1-oxopropan-2-yl]azetidine-1-carboxylate
CID 97300225

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate (CID 177302806) is tert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate is CCOC(=O)C(=O)C1CN(C(=O)OC(C)(C)C)C[C@H](C)C1=O.
What is the InChIKey of tert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate?
The InChIKey is QSQGJYBTNHPYGO-RGURZIINSA-N. The full InChI is InChI=1S/C15H23NO6/c1-6-21-13(19)12(18)10-8-16(7-9(2)11(10)17)14(20)22-15(3,4)5/h9-10H,6-8H2,1-5H3/t9-,10?/m0/s1.
What are the key properties of tert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate?
tert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 177302806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).