tert-butyl N-[(3R)-1-(5-bromo-6-cyano-3-pyridinyl)piperidin-3-yl]carbamate

C16H21BrN4O2 — CID 118115158

IUPACtert-butyl N-[(3R)-1-(5-bromo-6-cyano-3-pyridinyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2cnc(C#N)c(Br)c2)C1
InChIInChI=1S/C16H21BrN4O2/c1-16(2,3)23-15(22)20-11-5-4-6-21(10-11)12-7-13(17)14(8-18)19-9-12/h7,9,11H,4-6,10H2,1-3H3,(H,20,22)/t11-/m1/s1
InChIKeyILSTZGIKFXOROF-LLVKDONJSA-N
MW381.27 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl N-[(3R)-1-(5-bromo-6-cyano-3-pyridinyl)piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(5-bromo-6-cyano-3-pyridinyl)piperidin-3-yl]carbamate (PubChem CID 118115158) has the molecular formula C16H21BrN4O2 and a molecular weight of 381.27 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(5-bromo-6-cyano-3-pyridinyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(5-bromo-6-cyano-3-pyridinyl)piperidin-3-yl]carbamate
PubChem CID118115158
Molecular FormulaC16H21BrN4O2
Molecular Weight381.27 g/mol
Exact Mass380.08
IUPAC Nametert-butyl N-[(3R)-1-(5-bromo-6-cyano-3-pyridinyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2cnc(C#N)c(Br)c2)C1
InChIInChI=1S/C16H21BrN4O2/c1-16(2,3)23-15(22)20-11-5-4-6-21(10-11)12-7-13(17)14(8-18)19-9-12/h7,9,11H,4-6,10H2,1-3H3,(H,20,22)/t11-/m1/s1
InChIKeyILSTZGIKFXOROF-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

Analyze tert-butyl N-[(3R)-1-(5-bromo-6-cyano-3-pyridinyl)piperidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(5-bromo-6-cyano-3-pyridinyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(5-bromo-6-cyano-3-pyridinyl)piperidin-3-yl]carbamate (CID 118115158) is tert-butyl N-[(3R)-1-(5-bromo-6-cyano-3-pyridinyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(5-bromo-6-cyano-3-pyridinyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(5-bromo-6-cyano-3-pyridinyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2cnc(C#N)c(Br)c2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(5-bromo-6-cyano-3-pyridinyl)piperidin-3-yl]carbamate?
The InChIKey is ILSTZGIKFXOROF-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21BrN4O2/c1-16(2,3)23-15(22)20-11-5-4-6-21(10-11)12-7-13(17)14(8-18)19-9-12/h7,9,11H,4-6,10H2,1-3H3,(H,20,22)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(5-bromo-6-cyano-3-pyridinyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(5-bromo-6-cyano-3-pyridinyl)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-[(3R)-1-(5-bromo-6-cyano-3-pyridinyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 118115158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).