butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate

C14H24N2O2 — CID 164981371

IUPACbutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C#N)C(C(C)C)C1
InChIInChI=1S/C14H24N2O2/c1-4-5-8-18-14(17)16-7-6-12(9-15)13(10-16)11(2)3/h11-13H,4-8,10H2,1-3H3
InChIKeyFPMOGUQFBZJLHM-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.04
Rot. Bonds4

About butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate

butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate (PubChem CID 164981371) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
PubChem CID164981371
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Namebutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C#N)C(C(C)C)C1
InChIInChI=1S/C14H24N2O2/c1-4-5-8-18-14(17)16-7-6-12(9-15)13(10-16)11(2)3/h11-13H,4-8,10H2,1-3H3
InChIKeyFPMOGUQFBZJLHM-UHFFFAOYSA-N
XLogP3.04
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-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

1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 164800735
butyl 4-(4-cyanopiperidin-1-yl)piperidine-1-carboxylate
CID 69057256
butyl aziridine-1-carboxylate
CID 12641
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate
CID 108558979
2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-1-carboxylate
CID 164967916
benzyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;cyclopropylmethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2-(dimethylamino)ethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(2-ethoxy-2-oxoethyl) 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;oxan-4-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 164981370
ethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate
CID 105452685
butyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 151751894
butyl 3-(ethylamino)pyrrolidine-1-carboxylate
CID 69158445
butyl 4-(3-iodopropyl)piperidine-1-carboxylate
CID 151178027
butyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 137371260

Frequently Asked Questions

What is the IUPAC name of butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate?
The IUPAC name of butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate (CID 164981371) is butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate?
The canonical SMILES for butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate is CCCCOC(=O)N1CCC(C#N)C(C(C)C)C1.
What is the InChIKey of butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate?
The InChIKey is FPMOGUQFBZJLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-4-5-8-18-14(17)16-7-6-12(9-15)13(10-16)11(2)3/h11-13H,4-8,10H2,1-3H3.
What are the key properties of butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate?
butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate has a molecular weight of 252.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 164981371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).