1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate

C16H25NO6 — CID 92982971

IUPAC1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C16H25NO6/c1-11(18)6-8-16(13(20)22-5)10-17(9-7-12(16)19)14(21)23-15(2,3)4/h6-10H2,1-5H3/t16-/m1/s1
InChIKeyNAPDGVXWZIQXNN-MRXNPFEDSA-N
MW327.38 g/mol
LogP1.72
Rot. Bonds4

About 1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate (PubChem CID 92982971) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate
PubChem CID92982971
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C16H25NO6/c1-11(18)6-8-16(13(20)22-5)10-17(9-7-12(16)19)14(21)23-15(2,3)4/h6-10H2,1-5H3/t16-/m1/s1
InChIKeyNAPDGVXWZIQXNN-MRXNPFEDSA-N
XLogP1.72
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate 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 (3S)-1-iodo-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylate
CID 138475409
1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate
CID 129380086
1-O-tert-butyl 3-O-methyl 3-[3-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-4-oxopiperidine-1,3-dicarboxylate
CID 177321226
1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate
CID 177321318
tert-butyl (3R)-3-fluoro-3-methyl-4-oxopiperidine-1-carboxylate
CID 175821609
tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate
CID 156538156
tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate
CID 135241339
3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate
CID 69363257
2-O-tert-butyl 7a-O-methyl 6-oxo-1,3,4,7-tetrahydrocyclopenta[c]pyridine-2,7a-dicarboxylate
CID 134849443
1-O-tert-butyl 3-O-methyl (3R,4R)-4-amino-3-hydroxypiperidine-1,3-dicarboxylate
CID 86607892
1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
CID 86685754
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate (CID 92982971) is 1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate is COC(=O)[C@]1(CCC(C)=O)CN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate?
The InChIKey is NAPDGVXWZIQXNN-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H25NO6/c1-11(18)6-8-16(13(20)22-5)10-17(9-7-12(16)19)14(21)23-15(2,3)4/h6-10H2,1-5H3/t16-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate has a molecular weight of 327.38 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 92982971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).