(3aR,7aS)-7-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,3]oxazolo[4,5-c]pyridin-2-one

C7H12N2O2 — CID 69029227

IUPAC(3aR,7aS)-7-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,3]oxazolo[4,5-c]pyridin-2-one
SMILESCC1CNC[C@H]2NC(=O)O[C@@H]12
InChIInChI=1S/C7H12N2O2/c1-4-2-8-3-5-6(4)11-7(10)9-5/h4-6,8H,2-3H2,1H3,(H,9,10)/t4?,5-,6+/m1/s1
InChIKeyMJDUEMKRJSRCIB-UVCATTPVSA-N
MW156.18 g/mol
LogP-0.30
Rot. Bonds

About (3aR,7aS)-7-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,3]oxazolo[4,5-c]pyridin-2-one

(3aR,7aS)-7-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,3]oxazolo[4,5-c]pyridin-2-one (PubChem CID 69029227) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is (3aR,7aS)-7-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,3]oxazolo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7aS)-7-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,3]oxazolo[4,5-c]pyridin-2-one
PubChem CID69029227
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Name(3aR,7aS)-7-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,3]oxazolo[4,5-c]pyridin-2-one
SMILESCC1CNC[C@H]2NC(=O)O[C@@H]12
InChIInChI=1S/C7H12N2O2/c1-4-2-8-3-5-6(4)11-7(10)9-5/h4-6,8H,2-3H2,1H3,(H,9,10)/t4?,5-,6+/m1/s1
InChIKeyMJDUEMKRJSRCIB-UVCATTPVSA-N
XLogP-0.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-7-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,3]oxazolo[4,5-c]pyridin-2-one?
The IUPAC name of (3aR,7aS)-7-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,3]oxazolo[4,5-c]pyridin-2-one (CID 69029227) is (3aR,7aS)-7-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,3]oxazolo[4,5-c]pyridin-2-one.
What is the SMILES notation for (3aR,7aS)-7-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,3]oxazolo[4,5-c]pyridin-2-one?
The canonical SMILES for (3aR,7aS)-7-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,3]oxazolo[4,5-c]pyridin-2-one is CC1CNC[C@H]2NC(=O)O[C@@H]12.
What is the InChIKey of (3aR,7aS)-7-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,3]oxazolo[4,5-c]pyridin-2-one?
The InChIKey is MJDUEMKRJSRCIB-UVCATTPVSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-4-2-8-3-5-6(4)11-7(10)9-5/h4-6,8H,2-3H2,1H3,(H,9,10)/t4?,5-,6+/m1/s1.
What are the key properties of (3aR,7aS)-7-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,3]oxazolo[4,5-c]pyridin-2-one?
(3aR,7aS)-7-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,3]oxazolo[4,5-c]pyridin-2-one has a molecular weight of 156.18 g/mol, XLogP of -0.30, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-7-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,3]oxazolo[4,5-c]pyridin-2-one is sourced from PubChem (CID 69029227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).