tert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate

C13H19NO3 — CID 135158935

IUPACtert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate
SMILESC#C[C@H]1CC(=O)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO3/c1-6-10-8-11(15)7-9(2)14(10)12(16)17-13(3,4)5/h1,9-10H,7-8H2,2-5H3/t9-,10-/m0/s1
InChIKeyHCKOEWMKZOSDRK-UWVGGRQHSA-N
MW237.30 g/mol
LogP1.98
Rot. Bonds

About tert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate

tert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate (PubChem CID 135158935) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate
PubChem CID135158935
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nametert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate
SMILESC#C[C@H]1CC(=O)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO3/c1-6-10-8-11(15)7-9(2)14(10)12(16)17-13(3,4)5/h1,9-10H,7-8H2,2-5H3/t9-,10-/m0/s1
InChIKeyHCKOEWMKZOSDRK-UWVGGRQHSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one
CID 158199472
tert-butyl (2S,6R)-2-ethynyl-6-methylpiperazine-1-carboxylate
CID 138461253
1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate
CID 70276073
tert-butyl (3R,5S)-3-ethynyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 170396660
tert-butyl 2-butyl-6-methyl-4-oxopiperidine-1-carboxylate
CID 42645909
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate
CID 123266281
(2S,5S)-5-methyl-3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 129108141
tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate
CID 142989299
tert-butyl 2,4-dimethyl-3-oxoazetidine-1-carboxylate
CID 135392142
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate (CID 135158935) is tert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate is C#C[C@H]1CC(=O)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate?
The InChIKey is HCKOEWMKZOSDRK-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H19NO3/c1-6-10-8-11(15)7-9(2)14(10)12(16)17-13(3,4)5/h1,9-10H,7-8H2,2-5H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate?
tert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 135158935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).