tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate

C16H22N4O2 — CID 66756810

IUPACtert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cncc(C#N)c2)CC1
InChIInChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)19-13-4-6-20(7-5-13)14-8-12(9-17)10-18-11-14/h8,10-11,13H,4-7H2,1-3H3,(H,19,21)
InChIKeyKIWSGLFOKBCUEZ-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.45
Rot. Bonds2

About tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate (PubChem CID 66756810) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate
PubChem CID66756810
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Nametert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cncc(C#N)c2)CC1
InChIInChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)19-13-4-6-20(7-5-13)14-8-12(9-17)10-18-11-14/h8,10-11,13H,4-7H2,1-3H3,(H,19,21)
InChIKeyKIWSGLFOKBCUEZ-UHFFFAOYSA-N
XLogP2.45
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]carbamate
CID 50986487
tert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate
CID 90936873
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-4-yl]carbamate
CID 133328190
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
tert-butyl N-[1-(4-cyano-3-fluoro-5-methylsulfanylphenyl)piperidin-4-yl]carbamate
CID 59656675
tert-butyl N-[(3S)-1-[3-(3-cyano-5-fluorophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate
CID 139392901
tert-butyl N-[1-[3-(3-cyanophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate
CID 139392692
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 139392588
tert-butyl N-[1-(6-methylpyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 133470611
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate (CID 66756810) is tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cncc(C#N)c2)CC1.
What is the InChIKey of tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate?
The InChIKey is KIWSGLFOKBCUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)19-13-4-6-20(7-5-13)14-8-12(9-17)10-18-11-14/h8,10-11,13H,4-7H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate has a molecular weight of 302.38 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 66756810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).