[(3R,4R)-4-[(5-bromo-6-cyano-3-pyridinyl)amino]oxan-3-yl]carbamic acid

C12H13BrN4O3 — CID 90098279

IUPAC[(3R,4R)-4-[(5-bromo-6-cyano-3-pyridinyl)amino]oxan-3-yl]carbamic acid
SMILESN#Cc1ncc(N[C@@H]2CCOC[C@@H]2NC(=O)O)cc1Br
InChIInChI=1S/C12H13BrN4O3/c13-8-3-7(5-15-10(8)4-14)16-9-1-2-20-6-11(9)17-12(18)19/h3,5,9,11,16-17H,1-2,6H2,(H,18,19)/t9-,11+/m1/s1
InChIKeyOBWORVIHXXPHCY-KOLCDFICSA-N
MW341.17 g/mol
LogP1.55
Rot. Bonds3

About [(3R,4R)-4-[(5-bromo-6-cyano-3-pyridinyl)amino]oxan-3-yl]carbamic acid

[(3R,4R)-4-[(5-bromo-6-cyano-3-pyridinyl)amino]oxan-3-yl]carbamic acid (PubChem CID 90098279) has the molecular formula C12H13BrN4O3 and a molecular weight of 341.17 g/mol. Its IUPAC name is [(3R,4R)-4-[(5-bromo-6-cyano-3-pyridinyl)amino]oxan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4R)-4-[(5-bromo-6-cyano-3-pyridinyl)amino]oxan-3-yl]carbamic acid
PubChem CID90098279
Molecular FormulaC12H13BrN4O3
Molecular Weight341.17 g/mol
Exact Mass340.02
IUPAC Name[(3R,4R)-4-[(5-bromo-6-cyano-3-pyridinyl)amino]oxan-3-yl]carbamic acid
SMILESN#Cc1ncc(N[C@@H]2CCOC[C@@H]2NC(=O)O)cc1Br
InChIInChI=1S/C12H13BrN4O3/c13-8-3-7(5-15-10(8)4-14)16-9-1-2-20-6-11(9)17-12(18)19/h3,5,9,11,16-17H,1-2,6H2,(H,18,19)/t9-,11+/m1/s1
InChIKeyOBWORVIHXXPHCY-KOLCDFICSA-N
XLogP1.55
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(5-bromo-6-cyano-3-pyridinyl)amino]oxan-3-yl]carbamic acid?
The IUPAC name of [(3R,4R)-4-[(5-bromo-6-cyano-3-pyridinyl)amino]oxan-3-yl]carbamic acid (CID 90098279) is [(3R,4R)-4-[(5-bromo-6-cyano-3-pyridinyl)amino]oxan-3-yl]carbamic acid.
What is the SMILES notation for [(3R,4R)-4-[(5-bromo-6-cyano-3-pyridinyl)amino]oxan-3-yl]carbamic acid?
The canonical SMILES for [(3R,4R)-4-[(5-bromo-6-cyano-3-pyridinyl)amino]oxan-3-yl]carbamic acid is N#Cc1ncc(N[C@@H]2CCOC[C@@H]2NC(=O)O)cc1Br.
What is the InChIKey of [(3R,4R)-4-[(5-bromo-6-cyano-3-pyridinyl)amino]oxan-3-yl]carbamic acid?
The InChIKey is OBWORVIHXXPHCY-KOLCDFICSA-N. The full InChI is InChI=1S/C12H13BrN4O3/c13-8-3-7(5-15-10(8)4-14)16-9-1-2-20-6-11(9)17-12(18)19/h3,5,9,11,16-17H,1-2,6H2,(H,18,19)/t9-,11+/m1/s1.
What are the key properties of [(3R,4R)-4-[(5-bromo-6-cyano-3-pyridinyl)amino]oxan-3-yl]carbamic acid?
[(3R,4R)-4-[(5-bromo-6-cyano-3-pyridinyl)amino]oxan-3-yl]carbamic acid has a molecular weight of 341.17 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(5-bromo-6-cyano-3-pyridinyl)amino]oxan-3-yl]carbamic acid is sourced from PubChem (CID 90098279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).