benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate

C16H21NO4 — CID 10589659

IUPACbenzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
SMILESCC(=O)OC[C@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-13(18)20-12-15-8-5-9-17(10-15)16(19)21-11-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3/t15-/m0/s1
InChIKeyYGVDGSWPUVNERY-HNNXBMFYSA-N
MW291.35 g/mol
LogP2.60
Rot. Bonds4

About benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate

benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate (PubChem CID 10589659) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
PubChem CID10589659
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namebenzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
SMILESCC(=O)OC[C@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-13(18)20-12-15-8-5-9-17(10-15)16(19)21-11-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3/t15-/m0/s1
InChIKeyYGVDGSWPUVNERY-HNNXBMFYSA-N
XLogP2.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(ethenoxymethyl)piperidine-1-carboxylate
CID 118182040
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 177327268
(1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid
CID 54551842
benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate
CID 97170477
benzyl (3R)-3-(3-chloropropyl)piperidine-1-carboxylate
CID 97166701
benzyl (3R)-3-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 96552603
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate
CID 66564337
benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate (CID 10589659) is benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate is CC(=O)OC[C@H]1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate?
The InChIKey is YGVDGSWPUVNERY-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-13(18)20-12-15-8-5-9-17(10-15)16(19)21-11-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3/t15-/m0/s1.
What are the key properties of benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate?
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 10589659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).