[[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamic acid

C13H17BrN2O4 — CID 121284649

IUPAC[[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamic acid
SMILESO=C(O)NC(c1ncc(Br)cc1CO)C1CCOCC1
InChIInChI=1S/C13H17BrN2O4/c14-10-5-9(7-17)11(15-6-10)12(16-13(18)19)8-1-3-20-4-2-8/h5-6,8,12,16-17H,1-4,7H2,(H,18,19)
InChIKeyZSNAUDQKFWXFLE-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.07
Rot. Bonds4

About [[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamic acid

[[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamic acid (PubChem CID 121284649) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is [[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamic acid.

Molecular Properties

Compound Name[[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamic acid
PubChem CID121284649
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name[[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamic acid
SMILESO=C(O)NC(c1ncc(Br)cc1CO)C1CCOCC1
InChIInChI=1S/C13H17BrN2O4/c14-10-5-9(7-17)11(15-6-10)12(16-13(18)19)8-1-3-20-4-2-8/h5-6,8,12,16-17H,1-4,7H2,(H,18,19)
InChIKeyZSNAUDQKFWXFLE-UHFFFAOYSA-N
XLogP2.07
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamic acid?
The IUPAC name of [[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamic acid (CID 121284649) is [[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamic acid.
What is the SMILES notation for [[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamic acid?
The canonical SMILES for [[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamic acid is O=C(O)NC(c1ncc(Br)cc1CO)C1CCOCC1.
What is the InChIKey of [[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamic acid?
The InChIKey is ZSNAUDQKFWXFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c14-10-5-9(7-17)11(15-6-10)12(16-13(18)19)8-1-3-20-4-2-8/h5-6,8,12,16-17H,1-4,7H2,(H,18,19).
What are the key properties of [[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamic acid?
[[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamic acid has a molecular weight of 345.19 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamic acid is sourced from PubChem (CID 121284649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).