tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate

C14H24N2O2 — CID 130516891

IUPACtert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate
SMILESCC(C)C1(C#N)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24N2O2/c1-11(2)14(9-15)7-6-8-16(10-14)12(17)18-13(3,4)5/h11H,6-8,10H2,1-5H3
InChIKeyMVJCHTIZRBRCQU-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.18
Rot. Bonds1

About tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate

tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate (PubChem CID 130516891) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate
PubChem CID130516891
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nametert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate
SMILESCC(C)C1(C#N)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24N2O2/c1-11(2)14(9-15)7-6-8-16(10-14)12(17)18-13(3,4)5/h11H,6-8,10H2,1-5H3
InChIKeyMVJCHTIZRBRCQU-UHFFFAOYSA-N
XLogP3.18
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
CID 98060953
tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate
CID 130067972
tert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate
CID 125452485
tert-butyl 3,3-difluoroazepane-1-carboxylate
CID 67979523
tert-butyl (3R)-3-amino-3-cyanopyrrolidine-1-carboxylate
CID 86330831
tert-butyl 3-cyano-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate
CID 130577874
tert-butyl 3-cyano-3-(oxiran-2-ylmethyl)piperidine-1-carboxylate
CID 131631958
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665
tert-butyl 1-methyl-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 90236843
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate
CID 130067975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate (CID 130516891) is tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate is CC(C)C1(C#N)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate?
The InChIKey is MVJCHTIZRBRCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-11(2)14(9-15)7-6-8-16(10-14)12(17)18-13(3,4)5/h11H,6-8,10H2,1-5H3.
What are the key properties of tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate?
tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate has a molecular weight of 252.36 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 130516891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).