tert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate

C17H24N4O2 — CID 91646940

IUPACtert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN(c2ccc(C#N)nc2)C1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)20-10-13-5-4-8-21(12-13)15-7-6-14(9-18)19-11-15/h6-7,11,13H,4-5,8,10,12H2,1-3H3,(H,20,22)
InChIKeyCTPJKNBHBGSGAE-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate

tert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate (PubChem CID 91646940) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is tert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate
PubChem CID91646940
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Nametert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN(c2ccc(C#N)nc2)C1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)20-10-13-5-4-8-21(12-13)15-7-6-14(9-18)19-11-15/h6-7,11,13H,4-5,8,10,12H2,1-3H3,(H,20,22)
InChIKeyCTPJKNBHBGSGAE-UHFFFAOYSA-N
XLogP2.69
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1-pyridin-4-ylpiperidin-3-yl)methyl]carbamate
CID 66805430
5-[3-(methylaminomethyl)piperidin-1-yl]pyridine-2-carbonitrile
CID 113321436
2-[1-(6-cyano-3-pyridinyl)piperidin-3-yl]acetic acid
CID 113320477
tert-butyl N-[[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]methyl]carbamate
CID 71632288
tert-butyl N-[[(3R)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 97174350
tert-butyl N-[(1-furo[3,2-c]pyridin-4-ylpiperidin-3-yl)methyl]carbamate
CID 84595915
tert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 71648617
tert-butyl N-[[1-[2-cyano-6-(4-methylpiperazin-1-yl)-4-pyridinyl]azetidin-3-yl]methyl]carbamate
CID 162494767
tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 71632313
tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
CID 175619946
tert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate
CID 87734647
tert-butyl N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97174632

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate (CID 91646940) is tert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCN(c2ccc(C#N)nc2)C1.
What is the InChIKey of tert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate?
The InChIKey is CTPJKNBHBGSGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)20-10-13-5-4-8-21(12-13)15-7-6-14(9-18)19-11-15/h6-7,11,13H,4-5,8,10,12H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate has a molecular weight of 316.41 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 91646940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).