benzyl (2S,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate

C15H21NO3 — CID 124523410

IUPACbenzyl (2S,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC[C@H](CO)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO3/c1-12-7-8-14(10-17)9-16(12)15(18)19-11-13-5-3-2-4-6-13/h2-6,12,14,17H,7-11H2,1H3/t12-,14-/m0/s1
InChIKeyNRBMSSRNBMTDSV-JSGCOSHPSA-N
MW263.34 g/mol
LogP2.42
Rot. Bonds3

About benzyl (2S,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate

benzyl (2S,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate (PubChem CID 124523410) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is benzyl (2S,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate
PubChem CID124523410
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namebenzyl (2S,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC[C@H](CO)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO3/c1-12-7-8-14(10-17)9-16(12)15(18)19-11-13-5-3-2-4-6-13/h2-6,12,14,17H,7-11H2,1H3/t12-,14-/m0/s1
InChIKeyNRBMSSRNBMTDSV-JSGCOSHPSA-N
XLogP2.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate (CID 124523410) is benzyl (2S,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate is C[C@H]1CC[C@H](CO)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate?
The InChIKey is NRBMSSRNBMTDSV-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H21NO3/c1-12-7-8-14(10-17)9-16(12)15(18)19-11-13-5-3-2-4-6-13/h2-6,12,14,17H,7-11H2,1H3/t12-,14-/m0/s1.
What are the key properties of benzyl (2S,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate?
benzyl (2S,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 124523410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).