tert-butyl (2S,6S)-2,6-dimethyl-4-oxopiperidine-1-carboxylate

C12H21NO3 — CID 86330093

IUPACtert-butyl (2S,6S)-2,6-dimethyl-4-oxopiperidine-1-carboxylate
SMILESC[C@H]1CC(=O)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-8-6-10(14)7-9(2)13(8)11(15)16-12(3,4)5/h8-9H,6-7H2,1-5H3/t8-,9-/m0/s1
InChIKeyADBYGASBXODWTQ-IUCAKERBSA-N
MW227.30 g/mol
LogP2.36
Rot. Bonds

About tert-butyl (2S,6S)-2,6-dimethyl-4-oxopiperidine-1-carboxylate

tert-butyl (2S,6S)-2,6-dimethyl-4-oxopiperidine-1-carboxylate (PubChem CID 86330093) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl (2S,6S)-2,6-dimethyl-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6S)-2,6-dimethyl-4-oxopiperidine-1-carboxylate
PubChem CID86330093
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl (2S,6S)-2,6-dimethyl-4-oxopiperidine-1-carboxylate
SMILESC[C@H]1CC(=O)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-8-6-10(14)7-9(2)13(8)11(15)16-12(3,4)5/h8-9H,6-7H2,1-5H3/t8-,9-/m0/s1
InChIKeyADBYGASBXODWTQ-IUCAKERBSA-N
XLogP2.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl 4-oxopiperidine-1-carboxylate
CID 735900
tert-Butyl 2-methyl-3-oxopiperidine-1-carboxylate
CID 45790084
Tert-butyl 3-oxopiperidine-1-carboxylate
CID 2756825
(S)-(+)-N-(Boc)-2-methylpiperidine
CID 11019870
tert-butyl (2S)-2-acetylpiperidine-1-carboxylate
CID 11206921
tert-Butyl 3-oxo-8-azabicyclo(3.2.1)octane-8-carboxylate
CID 2794767
Tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate
CID 10560711
tert-Butyl 2-acetylpiperidine-1-carboxylate
CID 11790941
tert-Butyl (2R)-2-methyl-4-oxopiperidine-1-carboxylate
CID 25110958
t-Butyl (3R)-3-fluoro-4-oxopiperidine-1-carboxylate
CID 40152142
tert-Butyl 3-methyl-4-oxopiperidine-1-carboxylate
CID 22644642
Tert-butyl 3,5-dimethyl-4-oxopiperidine-1-carboxylate
CID 66757565

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-2,6-dimethyl-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6S)-2,6-dimethyl-4-oxopiperidine-1-carboxylate (CID 86330093) is tert-butyl (2S,6S)-2,6-dimethyl-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6S)-2,6-dimethyl-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6S)-2,6-dimethyl-4-oxopiperidine-1-carboxylate is C[C@H]1CC(=O)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6S)-2,6-dimethyl-4-oxopiperidine-1-carboxylate?
The InChIKey is ADBYGASBXODWTQ-IUCAKERBSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8-6-10(14)7-9(2)13(8)11(15)16-12(3,4)5/h8-9H,6-7H2,1-5H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (2S,6S)-2,6-dimethyl-4-oxopiperidine-1-carboxylate?
tert-butyl (2S,6S)-2,6-dimethyl-4-oxopiperidine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-2,6-dimethyl-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 86330093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).