benzyl 4-cyano-2-methylpiperidine-1-carboxylate

C15H18N2O2 — CID 22248395

IUPACbenzyl 4-cyano-2-methylpiperidine-1-carboxylate
SMILESCC1CC(C#N)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H18N2O2/c1-12-9-14(10-16)7-8-17(12)15(18)19-11-13-5-3-2-4-6-13/h2-6,12,14H,7-9,11H2,1H3
InChIKeyQQDMQJFZUULMLD-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.95
Rot. Bonds2

About benzyl 4-cyano-2-methylpiperidine-1-carboxylate

benzyl 4-cyano-2-methylpiperidine-1-carboxylate (PubChem CID 22248395) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is benzyl 4-cyano-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-cyano-2-methylpiperidine-1-carboxylate
PubChem CID22248395
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Namebenzyl 4-cyano-2-methylpiperidine-1-carboxylate
SMILESCC1CC(C#N)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H18N2O2/c1-12-9-14(10-16)7-8-17(12)15(18)19-11-13-5-3-2-4-6-13/h2-6,12,14H,7-9,11H2,1H3
InChIKeyQQDMQJFZUULMLD-UHFFFAOYSA-N
XLogP2.95
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-bromo-2-methylpiperidine-1-carboxylate
CID 119029057
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
benzyl 4-hydroxy-2-methylazepane-1-carboxylate
CID 118230323
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043320
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 20723868
1-O-benzyl 2-O-ethyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 18391505

Frequently Asked Questions

What is the IUPAC name of benzyl 4-cyano-2-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-cyano-2-methylpiperidine-1-carboxylate (CID 22248395) is benzyl 4-cyano-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-cyano-2-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-cyano-2-methylpiperidine-1-carboxylate is CC1CC(C#N)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-cyano-2-methylpiperidine-1-carboxylate?
The InChIKey is QQDMQJFZUULMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-12-9-14(10-16)7-8-17(12)15(18)19-11-13-5-3-2-4-6-13/h2-6,12,14H,7-9,11H2,1H3.
What are the key properties of benzyl 4-cyano-2-methylpiperidine-1-carboxylate?
benzyl 4-cyano-2-methylpiperidine-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-cyano-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 22248395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).