tert-butyl N-[(3R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]carbamate

C16H27N5O2 — CID 168894064

IUPACtert-butyl N-[(3R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2nnc3n2CCCC3)C1
InChIInChI=1S/C16H27N5O2/c1-16(2,3)23-15(22)17-12-7-6-9-20(11-12)14-19-18-13-8-4-5-10-21(13)14/h12H,4-11H2,1-3H3,(H,17,22)/t12-/m1/s1
InChIKeyGFQJBGXBHGBREB-GFCCVEGCSA-N
MW321.43 g/mol
LogP2.11
Rot. Bonds2

About tert-butyl N-[(3R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]carbamate (PubChem CID 168894064) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]carbamate
PubChem CID168894064
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Nametert-butyl N-[(3R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2nnc3n2CCCC3)C1
InChIInChI=1S/C16H27N5O2/c1-16(2,3)23-15(22)17-12-7-6-9-20(11-12)14-19-18-13-8-4-5-10-21(13)14/h12H,4-11H2,1-3H3,(H,17,22)/t12-/m1/s1
InChIKeyGFQJBGXBHGBREB-GFCCVEGCSA-N
XLogP2.11
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]carbamate (CID 168894064) is tert-butyl N-[(3R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2nnc3n2CCCC3)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]carbamate?
The InChIKey is GFQJBGXBHGBREB-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-16(2,3)23-15(22)17-12-7-6-9-20(11-12)14-19-18-13-8-4-5-10-21(13)14/h12H,4-11H2,1-3H3,(H,17,22)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]carbamate has a molecular weight of 321.43 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 168894064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).