tert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate

C16H29N3O2 — CID 79537473

IUPACtert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate
SMILESCC(CC1CCCCN1C(=O)OC(C)(C)C)NCCC#N
InChIInChI=1S/C16H29N3O2/c1-13(18-10-7-9-17)12-14-8-5-6-11-19(14)15(20)21-16(2,3)4/h13-14,18H,5-8,10-12H2,1-4H3
InChIKeyIZPJXPZKRZPLJV-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate

tert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate (PubChem CID 79537473) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate
PubChem CID79537473
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Nametert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate
SMILESCC(CC1CCCCN1C(=O)OC(C)(C)C)NCCC#N
InChIInChI=1S/C16H29N3O2/c1-13(18-10-7-9-17)12-14-8-5-6-11-19(14)15(20)21-16(2,3)4/h13-14,18H,5-8,10-12H2,1-4H3
InChIKeyIZPJXPZKRZPLJV-UHFFFAOYSA-N
XLogP3.06
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate
CID 106220705
tert-butyl 2-[2-[[(E)-pent-3-enyl]amino]propyl]piperidine-1-carboxylate
CID 104861282
tert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate
CID 103723964
tert-butyl 2-[2-(2-aminoethylamino)propyl]pyrrolidine-1-carboxylate
CID 79540794
tert-butyl 2-[2-(hydroxyamino)propyl]piperidine-1-carboxylate
CID 82687309
tert-butyl 2-[2-(2,2,2-trifluoroethylamino)propyl]piperidine-1-carboxylate
CID 103723920
tert-butyl 2-[2-(3-methylbutan-2-ylamino)propyl]piperidine-1-carboxylate
CID 103723941
tert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate
CID 103723939
tert-butyl 2-[2-(2-ethoxyethylamino)propyl]pyrrolidine-1-carboxylate
CID 79537441
tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate
CID 103723630
tert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate
CID 114415063
tert-butyl 2-[2-(2-hydroxypropylamino)propyl]pyrrolidine-1-carboxylate
CID 79540136

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate (CID 79537473) is tert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate is CC(CC1CCCCN1C(=O)OC(C)(C)C)NCCC#N.
What is the InChIKey of tert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate?
The InChIKey is IZPJXPZKRZPLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-13(18-10-7-9-17)12-14-8-5-6-11-19(14)15(20)21-16(2,3)4/h13-14,18H,5-8,10-12H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate?
tert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate has a molecular weight of 295.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 79537473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).