tert-butyl N-(5-bromo-6-cyano-3-pyridinyl)-N-[(3R)-piperidin-3-yl]carbamate

C16H21BrN4O2 — CID 118143064

IUPACtert-butyl N-(5-bromo-6-cyano-3-pyridinyl)-N-[(3R)-piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1cnc(C#N)c(Br)c1)[C@@H]1CCCNC1
InChIInChI=1S/C16H21BrN4O2/c1-16(2,3)23-15(22)21(11-5-4-6-19-9-11)12-7-13(17)14(8-18)20-10-12/h7,10-11,19H,4-6,9H2,1-3H3/t11-/m1/s1
InChIKeyBUHLTCAWOXABIZ-LLVKDONJSA-N
MW381.27 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl N-(5-bromo-6-cyano-3-pyridinyl)-N-[(3R)-piperidin-3-yl]carbamate

tert-butyl N-(5-bromo-6-cyano-3-pyridinyl)-N-[(3R)-piperidin-3-yl]carbamate (PubChem CID 118143064) has the molecular formula C16H21BrN4O2 and a molecular weight of 381.27 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-6-cyano-3-pyridinyl)-N-[(3R)-piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-6-cyano-3-pyridinyl)-N-[(3R)-piperidin-3-yl]carbamate
PubChem CID118143064
Molecular FormulaC16H21BrN4O2
Molecular Weight381.27 g/mol
Exact Mass380.08
IUPAC Nametert-butyl N-(5-bromo-6-cyano-3-pyridinyl)-N-[(3R)-piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1cnc(C#N)c(Br)c1)[C@@H]1CCCNC1
InChIInChI=1S/C16H21BrN4O2/c1-16(2,3)23-15(22)21(11-5-4-6-19-9-11)12-7-13(17)14(8-18)20-10-12/h7,10-11,19H,4-6,9H2,1-3H3/t11-/m1/s1
InChIKeyBUHLTCAWOXABIZ-LLVKDONJSA-N
XLogP3.21
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-6-cyano-3-pyridinyl)-N-[(3R)-piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-(5-bromo-6-cyano-3-pyridinyl)-N-[(3R)-piperidin-3-yl]carbamate (CID 118143064) is tert-butyl N-(5-bromo-6-cyano-3-pyridinyl)-N-[(3R)-piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-6-cyano-3-pyridinyl)-N-[(3R)-piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-6-cyano-3-pyridinyl)-N-[(3R)-piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N(c1cnc(C#N)c(Br)c1)[C@@H]1CCCNC1.
What is the InChIKey of tert-butyl N-(5-bromo-6-cyano-3-pyridinyl)-N-[(3R)-piperidin-3-yl]carbamate?
The InChIKey is BUHLTCAWOXABIZ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21BrN4O2/c1-16(2,3)23-15(22)21(11-5-4-6-19-9-11)12-7-13(17)14(8-18)20-10-12/h7,10-11,19H,4-6,9H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl N-(5-bromo-6-cyano-3-pyridinyl)-N-[(3R)-piperidin-3-yl]carbamate?
tert-butyl N-(5-bromo-6-cyano-3-pyridinyl)-N-[(3R)-piperidin-3-yl]carbamate has a molecular weight of 381.27 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-6-cyano-3-pyridinyl)-N-[(3R)-piperidin-3-yl]carbamate is sourced from PubChem (CID 118143064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).