tert-butyl (3R,5S)-3-acetyl-5-methylpiperidine-1-carboxylate

C13H23NO3 — CID 178195276

IUPACtert-butyl (3R,5S)-3-acetyl-5-methylpiperidine-1-carboxylate
SMILESCC(=O)[C@@H]1C[C@H](C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO3/c1-9-6-11(10(2)15)8-14(7-9)12(16)17-13(3,4)5/h9,11H,6-8H2,1-5H3/t9-,11+/m0/s1
InChIKeyBHFXTRVWKGWHNU-GXSJLCMTSA-N
MW241.33 g/mol
LogP2.47
Rot. Bonds1

About tert-butyl (3R,5S)-3-acetyl-5-methylpiperidine-1-carboxylate

tert-butyl (3R,5S)-3-acetyl-5-methylpiperidine-1-carboxylate (PubChem CID 178195276) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-acetyl-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-acetyl-5-methylpiperidine-1-carboxylate
PubChem CID178195276
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl (3R,5S)-3-acetyl-5-methylpiperidine-1-carboxylate
SMILESCC(=O)[C@@H]1C[C@H](C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO3/c1-9-6-11(10(2)15)8-14(7-9)12(16)17-13(3,4)5/h9,11H,6-8H2,1-5H3/t9-,11+/m0/s1
InChIKeyBHFXTRVWKGWHNU-GXSJLCMTSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl (3S,5R)-3-amino-5-methylpiperidine-1-carboxylate
CID 118796258
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tert-butyl (3R)-3-formyloxy-5-methylpiperidine-1-carboxylate
CID 175487566
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
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tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
CID 118006982
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
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tert-butyl 3-(3-methylcyclohexanecarbonyl)pyrrolidine-1-carboxylate
CID 107092003
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-acetyl-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-acetyl-5-methylpiperidine-1-carboxylate (CID 178195276) is tert-butyl (3R,5S)-3-acetyl-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-acetyl-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-acetyl-5-methylpiperidine-1-carboxylate is CC(=O)[C@@H]1C[C@H](C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R,5S)-3-acetyl-5-methylpiperidine-1-carboxylate?
The InChIKey is BHFXTRVWKGWHNU-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9-6-11(10(2)15)8-14(7-9)12(16)17-13(3,4)5/h9,11H,6-8H2,1-5H3/t9-,11+/m0/s1.
What are the key properties of tert-butyl (3R,5S)-3-acetyl-5-methylpiperidine-1-carboxylate?
tert-butyl (3R,5S)-3-acetyl-5-methylpiperidine-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-acetyl-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 178195276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).