benzyl (2S,6S)-2-(hydroxymethyl)-6-[(2R)-2-phenylmethoxypentyl]piperidine-1-carboxylate

C26H35NO4 — CID 10788528

IUPACbenzyl (2S,6S)-2-(hydroxymethyl)-6-[(2R)-2-phenylmethoxypentyl]piperidine-1-carboxylate
SMILESCCC[C@H](C[C@@H]1CCC[C@@H](CO)N1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H35NO4/c1-2-10-25(30-19-21-11-5-3-6-12-21)17-23-15-9-16-24(18-28)27(23)26(29)31-20-22-13-7-4-8-14-22/h3-8,11-14,23-25,28H,2,9-10,15-20H2,1H3/t23-,24-,25+/m0/s1
InChIKeyZSZWEYYANBMSLM-CCDWMCETSA-N
MW425.57 g/mol
LogP5.31
Rot. Bonds10

About benzyl (2S,6S)-2-(hydroxymethyl)-6-[(2R)-2-phenylmethoxypentyl]piperidine-1-carboxylate

benzyl (2S,6S)-2-(hydroxymethyl)-6-[(2R)-2-phenylmethoxypentyl]piperidine-1-carboxylate (PubChem CID 10788528) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is benzyl (2S,6S)-2-(hydroxymethyl)-6-[(2R)-2-phenylmethoxypentyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,6S)-2-(hydroxymethyl)-6-[(2R)-2-phenylmethoxypentyl]piperidine-1-carboxylate
PubChem CID10788528
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Namebenzyl (2S,6S)-2-(hydroxymethyl)-6-[(2R)-2-phenylmethoxypentyl]piperidine-1-carboxylate
SMILESCCC[C@H](C[C@@H]1CCC[C@@H](CO)N1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H35NO4/c1-2-10-25(30-19-21-11-5-3-6-12-21)17-23-15-9-16-24(18-28)27(23)26(29)31-20-22-13-7-4-8-14-22/h3-8,11-14,23-25,28H,2,9-10,15-20H2,1H3/t23-,24-,25+/m0/s1
InChIKeyZSZWEYYANBMSLM-CCDWMCETSA-N
XLogP5.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 101130465
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
2-[(2R,6S)-6-[(1R)-1-hydroxypropyl]-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid
CID 10640527
1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate
CID 67551008
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
(2S,6R)-6-(carboxymethyl)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 125455789
benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
CID 56976616
benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate
CID 11161942
benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 73294392
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,6S)-2-(hydroxymethyl)-6-[(2R)-2-phenylmethoxypentyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2S,6S)-2-(hydroxymethyl)-6-[(2R)-2-phenylmethoxypentyl]piperidine-1-carboxylate (CID 10788528) is benzyl (2S,6S)-2-(hydroxymethyl)-6-[(2R)-2-phenylmethoxypentyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,6S)-2-(hydroxymethyl)-6-[(2R)-2-phenylmethoxypentyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,6S)-2-(hydroxymethyl)-6-[(2R)-2-phenylmethoxypentyl]piperidine-1-carboxylate is CCC[C@H](C[C@@H]1CCC[C@@H](CO)N1C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2S,6S)-2-(hydroxymethyl)-6-[(2R)-2-phenylmethoxypentyl]piperidine-1-carboxylate?
The InChIKey is ZSZWEYYANBMSLM-CCDWMCETSA-N. The full InChI is InChI=1S/C26H35NO4/c1-2-10-25(30-19-21-11-5-3-6-12-21)17-23-15-9-16-24(18-28)27(23)26(29)31-20-22-13-7-4-8-14-22/h3-8,11-14,23-25,28H,2,9-10,15-20H2,1H3/t23-,24-,25+/m0/s1.
What are the key properties of benzyl (2S,6S)-2-(hydroxymethyl)-6-[(2R)-2-phenylmethoxypentyl]piperidine-1-carboxylate?
benzyl (2S,6S)-2-(hydroxymethyl)-6-[(2R)-2-phenylmethoxypentyl]piperidine-1-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,6S)-2-(hydroxymethyl)-6-[(2R)-2-phenylmethoxypentyl]piperidine-1-carboxylate is sourced from PubChem (CID 10788528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).