3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one

C19H26N2O3 — CID 11151665

IUPAC3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one
SMILESCOCC1CNCC2(C3CCC3)C1OC(=O)N2Cc1ccccc1
InChIInChI=1S/C19H26N2O3/c1-23-12-15-10-20-13-19(16-8-5-9-16)17(15)24-18(22)21(19)11-14-6-3-2-4-7-14/h2-4,6-7,15-17,20H,5,8-13H2,1H3
InChIKeyPUYRPGQSTXZEBH-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.41
Rot. Bonds5

About 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one

3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one (PubChem CID 11151665) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one
PubChem CID11151665
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one
SMILESCOCC1CNCC2(C3CCC3)C1OC(=O)N2Cc1ccccc1
InChIInChI=1S/C19H26N2O3/c1-23-12-15-10-20-13-19(16-8-5-9-16)17(15)24-18(22)21(19)11-14-6-3-2-4-7-14/h2-4,6-7,15-17,20H,5,8-13H2,1H3
InChIKeyPUYRPGQSTXZEBH-UHFFFAOYSA-N
XLogP2.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one?
The IUPAC name of 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one (CID 11151665) is 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one is COCC1CNCC2(C3CCC3)C1OC(=O)N2Cc1ccccc1.
What is the InChIKey of 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one?
The InChIKey is PUYRPGQSTXZEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-23-12-15-10-20-13-19(16-8-5-9-16)17(15)24-18(22)21(19)11-14-6-3-2-4-7-14/h2-4,6-7,15-17,20H,5,8-13H2,1H3.
What are the key properties of 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one?
3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one has a molecular weight of 330.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one is sourced from PubChem (CID 11151665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).