tert-butyl N-(3-cyano-1-pyridin-2-ylpiperidin-3-yl)carbamate

C16H22N4O2 — CID 170991249

IUPACtert-butyl N-(3-cyano-1-pyridin-2-ylpiperidin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1(C#N)CCCN(c2ccccn2)C1
InChIInChI=1S/C16H22N4O2/c1-15(2,3)22-14(21)19-16(11-17)8-6-10-20(12-16)13-7-4-5-9-18-13/h4-5,7,9H,6,8,10,12H2,1-3H3,(H,19,21)
InChIKeyHRUSFMUNCMYLCY-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.47
Rot. Bonds2

About tert-butyl N-(3-cyano-1-pyridin-2-ylpiperidin-3-yl)carbamate

tert-butyl N-(3-cyano-1-pyridin-2-ylpiperidin-3-yl)carbamate (PubChem CID 170991249) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is tert-butyl N-(3-cyano-1-pyridin-2-ylpiperidin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-cyano-1-pyridin-2-ylpiperidin-3-yl)carbamate
PubChem CID170991249
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Nametert-butyl N-(3-cyano-1-pyridin-2-ylpiperidin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1(C#N)CCCN(c2ccccn2)C1
InChIInChI=1S/C16H22N4O2/c1-15(2,3)22-14(21)19-16(11-17)8-6-10-20(12-16)13-7-4-5-9-18-13/h4-5,7,9H,6,8,10,12H2,1-3H3,(H,19,21)
InChIKeyHRUSFMUNCMYLCY-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-cyano-1-pyridin-2-ylpiperidin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(3-cyano-1-pyridin-2-ylpiperidin-3-yl)carbamate (CID 170991249) is tert-butyl N-(3-cyano-1-pyridin-2-ylpiperidin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-cyano-1-pyridin-2-ylpiperidin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-cyano-1-pyridin-2-ylpiperidin-3-yl)carbamate is CC(C)(C)OC(=O)NC1(C#N)CCCN(c2ccccn2)C1.
What is the InChIKey of tert-butyl N-(3-cyano-1-pyridin-2-ylpiperidin-3-yl)carbamate?
The InChIKey is HRUSFMUNCMYLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-15(2,3)22-14(21)19-16(11-17)8-6-10-20(12-16)13-7-4-5-9-18-13/h4-5,7,9H,6,8,10,12H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-(3-cyano-1-pyridin-2-ylpiperidin-3-yl)carbamate?
tert-butyl N-(3-cyano-1-pyridin-2-ylpiperidin-3-yl)carbamate has a molecular weight of 302.38 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-cyano-1-pyridin-2-ylpiperidin-3-yl)carbamate is sourced from PubChem (CID 170991249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).