benzyl (3S)-3-acetylpiperidine-1-carboxylate

C15H19NO3 — CID 86330253

IUPACbenzyl (3S)-3-acetylpiperidine-1-carboxylate
SMILESCC(=O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H19NO3/c1-12(17)14-8-5-9-16(10-14)15(18)19-11-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3/t14-/m0/s1
InChIKeyCXRLRAPGUPJJTN-AWEZNQCLSA-N
MW261.32 g/mol
LogP2.62
Rot. Bonds3

About benzyl (3S)-3-acetylpiperidine-1-carboxylate

benzyl (3S)-3-acetylpiperidine-1-carboxylate (PubChem CID 86330253) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is benzyl (3S)-3-acetylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-acetylpiperidine-1-carboxylate
PubChem CID86330253
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namebenzyl (3S)-3-acetylpiperidine-1-carboxylate
SMILESCC(=O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H19NO3/c1-12(17)14-8-5-9-16(10-14)15(18)19-11-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3/t14-/m0/s1
InChIKeyCXRLRAPGUPJJTN-AWEZNQCLSA-N
XLogP2.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504
benzyl 3-(2,6-dimethylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 110678516
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-(4-ethylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678502
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
CID 122547417

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-acetylpiperidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-acetylpiperidine-1-carboxylate (CID 86330253) is benzyl (3S)-3-acetylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-acetylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-acetylpiperidine-1-carboxylate is CC(=O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S)-3-acetylpiperidine-1-carboxylate?
The InChIKey is CXRLRAPGUPJJTN-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19NO3/c1-12(17)14-8-5-9-16(10-14)15(18)19-11-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3/t14-/m0/s1.
What are the key properties of benzyl (3S)-3-acetylpiperidine-1-carboxylate?
benzyl (3S)-3-acetylpiperidine-1-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-acetylpiperidine-1-carboxylate is sourced from PubChem (CID 86330253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).