tert-butyl (3S)-3-benzoylpiperidine-1-carboxylate

C17H23NO3 — CID 68596405

IUPACtert-butyl (3S)-3-benzoylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)c2ccccc2)C1
InChIInChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18-11-7-10-14(12-18)15(19)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1
InChIKeyJTHREUKCPRMRTC-AWEZNQCLSA-N
MW289.38 g/mol
LogP3.52
Rot. Bonds2

About tert-butyl (3S)-3-benzoylpiperidine-1-carboxylate

tert-butyl (3S)-3-benzoylpiperidine-1-carboxylate (PubChem CID 68596405) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-benzoylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-benzoylpiperidine-1-carboxylate
PubChem CID68596405
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl (3S)-3-benzoylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)c2ccccc2)C1
InChIInChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18-11-7-10-14(12-18)15(19)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1
InChIKeyJTHREUKCPRMRTC-AWEZNQCLSA-N
XLogP3.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[Methyl(3-oxo-3-phenylpropyl)amino]-1-phenylpropan-1-one
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1-[3-((S)-1-Propyl-piperidin-3-yl)-phenyl]-ethanone
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Lobelanine
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1-Propanone, 3,3'-(1,4-piperazinediyl)bis(2-methyl-1-phenyl-
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-benzoylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-benzoylpiperidine-1-carboxylate (CID 68596405) is tert-butyl (3S)-3-benzoylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-benzoylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-benzoylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](C(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl (3S)-3-benzoylpiperidine-1-carboxylate?
The InChIKey is JTHREUKCPRMRTC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18-11-7-10-14(12-18)15(19)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-benzoylpiperidine-1-carboxylate?
tert-butyl (3S)-3-benzoylpiperidine-1-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-benzoylpiperidine-1-carboxylate is sourced from PubChem (CID 68596405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).