tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate

C15H27N3O2 — CID 71813990

IUPACtert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCCCC#N)CC1
InChIInChI=1S/C15H27N3O2/c1-15(2,3)20-14(19)18-10-6-13(7-11-18)12-17-9-5-4-8-16/h13,17H,4-7,9-12H2,1-3H3
InChIKeyCBVGNBANOCVELR-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.53
Rot. Bonds5

About tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate (PubChem CID 71813990) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate
PubChem CID71813990
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nametert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCCCC#N)CC1
InChIInChI=1S/C15H27N3O2/c1-15(2,3)20-14(19)18-10-6-13(7-11-18)12-17-9-5-4-8-16/h13,17H,4-7,9-12H2,1-3H3
InChIKeyCBVGNBANOCVELR-UHFFFAOYSA-N
XLogP2.53
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.53
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 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433
tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate
CID 107446306
tert-butyl 4-[(4-acetyloxybutylamino)methyl]piperidine-1-carboxylate
CID 90841489
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate
CID 162761248
(2R)-2-(2-cyanoethyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
CID 70043529
tert-butyl 4-[[2-(2-methoxyethoxy)ethylamino]methyl]piperidine-1-carboxylate
CID 103730211
tert-butyl 4-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate
CID 103778442
tert-butyl 4-[[(1-methylcyclopropyl)methylamino]methyl]piperidine-1-carboxylate
CID 103766065
tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103730170

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate (CID 71813990) is tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNCCCC#N)CC1.
What is the InChIKey of tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate?
The InChIKey is CBVGNBANOCVELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-15(2,3)20-14(19)18-10-6-13(7-11-18)12-17-9-5-4-8-16/h13,17H,4-7,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71813990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).