3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate

C14H24N2O2 — CID 167115899

IUPAC3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate
SMILESCC1CN(C(=O)OCCC(C)(C)C)CCC1C#N
InChIInChI=1S/C14H24N2O2/c1-11-10-16(7-5-12(11)9-15)13(17)18-8-6-14(2,3)4/h11-12H,5-8,10H2,1-4H3
InChIKeyKBPPXHHDCBACDS-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.04
Rot. Bonds2

About 3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate

3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate (PubChem CID 167115899) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate
PubChem CID167115899
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate
SMILESCC1CN(C(=O)OCCC(C)(C)C)CCC1C#N
InChIInChI=1S/C14H24N2O2/c1-11-10-16(7-5-12(11)9-15)13(17)18-8-6-14(2,3)4/h11-12H,5-8,10H2,1-4H3
InChIKeyKBPPXHHDCBACDS-UHFFFAOYSA-N
XLogP3.04
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(cyanomethyl)cyclopropyl]methyl 4-cyano-3-methylpiperidine-1-carboxylate
CID 167115889
ethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate
CID 105452685
tert-butyl 4-cyano-3-hydroxypiperidine-1-carboxylate
CID 54013516
5,5-dimethylhexyl (3R)-3-hydroxypyrrolidine-1-carboxylate
CID 69001504
butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 164981371
tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate
CID 58030017
3-phenylpropyl 3-cyano-4-methylpiperidine-1-carboxylate
CID 167115825
tert-butyl 3-cyano-4-hydroxypiperidine-1-carboxylate
CID 83670143
2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-1-carboxylate
CID 164967916
1-acetyl-4-methylpyrrolidine-3-carbonitrile
CID 155356325
tert-butyl (3S,4R)-4-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 121229157
tert-butyl (3S)-3-(2-cyanoethoxy)pyrrolidine-1-carboxylate
CID 86630776

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate?
The IUPAC name of 3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate (CID 167115899) is 3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for 3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate?
The canonical SMILES for 3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate is CC1CN(C(=O)OCCC(C)(C)C)CCC1C#N.
What is the InChIKey of 3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate?
The InChIKey is KBPPXHHDCBACDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-11-10-16(7-5-12(11)9-15)13(17)18-8-6-14(2,3)4/h11-12H,5-8,10H2,1-4H3.
What are the key properties of 3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate?
3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate has a molecular weight of 252.36 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 167115899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).