(6R,8aS)-1-methyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-6-carboxylic acid

C9H13NO4 — CID 86727704

IUPAC(6R,8aS)-1-methyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-6-carboxylic acid
SMILESCC1OC(=O)N2C[C@H](C(=O)O)CC[C@@H]12
InChIInChI=1S/C9H13NO4/c1-5-7-3-2-6(8(11)12)4-10(7)9(13)14-5/h5-7H,2-4H2,1H3,(H,11,12)/t5?,6-,7+/m1/s1
InChIKeyDFGIXOZVBBEMPD-FWPZAIACSA-N
MW199.21 g/mol
LogP0.69
Rot. Bonds1

About (6R,8aS)-1-methyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-6-carboxylic acid

(6R,8aS)-1-methyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-6-carboxylic acid (PubChem CID 86727704) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (6R,8aS)-1-methyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6R,8aS)-1-methyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-6-carboxylic acid
PubChem CID86727704
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(6R,8aS)-1-methyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-6-carboxylic acid
SMILESCC1OC(=O)N2C[C@H](C(=O)O)CC[C@@H]12
InChIInChI=1S/C9H13NO4/c1-5-7-3-2-6(8(11)12)4-10(7)9(13)14-5/h5-7H,2-4H2,1H3,(H,11,12)/t5?,6-,7+/m1/s1
InChIKeyDFGIXOZVBBEMPD-FWPZAIACSA-N
XLogP0.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-1-methyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-6-carboxylic acid?
The IUPAC name of (6R,8aS)-1-methyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-6-carboxylic acid (CID 86727704) is (6R,8aS)-1-methyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-6-carboxylic acid.
What is the SMILES notation for (6R,8aS)-1-methyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-6-carboxylic acid?
The canonical SMILES for (6R,8aS)-1-methyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-6-carboxylic acid is CC1OC(=O)N2C[C@H](C(=O)O)CC[C@@H]12.
What is the InChIKey of (6R,8aS)-1-methyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-6-carboxylic acid?
The InChIKey is DFGIXOZVBBEMPD-FWPZAIACSA-N. The full InChI is InChI=1S/C9H13NO4/c1-5-7-3-2-6(8(11)12)4-10(7)9(13)14-5/h5-7H,2-4H2,1H3,(H,11,12)/t5?,6-,7+/m1/s1.
What are the key properties of (6R,8aS)-1-methyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-6-carboxylic acid?
(6R,8aS)-1-methyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-6-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-1-methyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 86727704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).