tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate

C17H24N4O2 — CID 59362085

IUPACtert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate
SMILESCN(c1ncccc1C#N)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-10-7-14(8-11-21)20(4)15-13(12-18)6-5-9-19-15/h5-6,9,14H,7-8,10-11H2,1-4H3
InChIKeyTVSOEQYJWVMEOL-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.79
Rot. Bonds2

About tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate

tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate (PubChem CID 59362085) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate
PubChem CID59362085
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Nametert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate
SMILESCN(c1ncccc1C#N)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-10-7-14(8-11-21)20(4)15-13(12-18)6-5-9-19-15/h5-6,9,14H,7-8,10-11H2,1-4H3
InChIKeyTVSOEQYJWVMEOL-UHFFFAOYSA-N
XLogP2.79
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[methyl-[3-(2-methylbutan-2-ylamino)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 10762096
tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646778
tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167453
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238
tert-butyl 4-[cyclopropyl-[3-(propan-2-ylamino)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 11793824
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71630577
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97171397
tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate
CID 53404123
tert-butyl 4-[2-(dimethylamino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 110312079
tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate
CID 175285098
tert-butyl 4-[methyl-[3-(methylamino)quinoxalin-2-yl]amino]piperidine-1-carboxylate
CID 71648017
tert-butyl 4-[(2-cyano-6-methylphenoxy)methyl]piperidine-1-carboxylate
CID 141498366

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate (CID 59362085) is tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate is CN(c1ncccc1C#N)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate?
The InChIKey is TVSOEQYJWVMEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-10-7-14(8-11-21)20(4)15-13(12-18)6-5-9-19-15/h5-6,9,14H,7-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 59362085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).