benzyl (2S)-2-cyanopiperidine-1-carboxylate

C14H16N2O2 — CID 27281979

IUPACbenzyl (2S)-2-cyanopiperidine-1-carboxylate
SMILESN#C[C@@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H16N2O2/c15-10-13-8-4-5-9-16(13)14(17)18-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-9,11H2/t13-/m0/s1
InChIKeyNENRYYPPHIHDHC-ZDUSSCGKSA-N
MW244.29 g/mol
LogP2.70
Rot. Bonds2

About benzyl (2S)-2-cyanopiperidine-1-carboxylate

benzyl (2S)-2-cyanopiperidine-1-carboxylate (PubChem CID 27281979) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is benzyl (2S)-2-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-cyanopiperidine-1-carboxylate
PubChem CID27281979
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Namebenzyl (2S)-2-cyanopiperidine-1-carboxylate
SMILESN#C[C@@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H16N2O2/c15-10-13-8-4-5-9-16(13)14(17)18-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-9,11H2/t13-/m0/s1
InChIKeyNENRYYPPHIHDHC-ZDUSSCGKSA-N
XLogP2.70
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
benzyl 2-cyano-5-fluoropiperidine-1-carboxylate
CID 83855025
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl (2S)-2-cyanopyrrolidine-1-carboximidate
CID 59412335
benzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate
CID 10924612
benzyl 4-cyano-2-methylpiperidine-1-carboxylate
CID 22248395
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (2R)-2-(methoxymethoxymethyl)piperidine-1-carboxylate
CID 129394028
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-cyanopiperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-cyanopiperidine-1-carboxylate (CID 27281979) is benzyl (2S)-2-cyanopiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-cyanopiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-cyanopiperidine-1-carboxylate is N#C[C@@H]1CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-cyanopiperidine-1-carboxylate?
The InChIKey is NENRYYPPHIHDHC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16N2O2/c15-10-13-8-4-5-9-16(13)14(17)18-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-9,11H2/t13-/m0/s1.
What are the key properties of benzyl (2S)-2-cyanopiperidine-1-carboxylate?
benzyl (2S)-2-cyanopiperidine-1-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 27281979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).