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

C19H27N2O3+ — CID 11301997

IUPAC3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one
SMILESCOCC1C[NH2+]CC2(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/p+1
InChIKeyPUYRPGQSTXZEBH-UHFFFAOYSA-O
MW331.44 g/mol
LogP1.39
Rot. Bonds5

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

3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one (PubChem CID 11301997) has the molecular formula C19H27N2O3+ and a molecular weight of 331.44 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-5-ium-2-one.

Molecular Properties

Compound Name3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one
PubChem CID11301997
Molecular FormulaC19H27N2O3+
Molecular Weight331.44 g/mol
Exact Mass331.20
IUPAC Name3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one
SMILESCOCC1C[NH2+]CC2(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/p+1
InChIKeyPUYRPGQSTXZEBH-UHFFFAOYSA-O
XLogP1.39
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one
CID 59254800
3-benzyl-7-(3,5-difluorophenyl)-7-(methoxymethyl)-4,5,6,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 59254801
(3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(hydroxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 132942615
(3aR,7R,7aS)-3,5-dibenzyl-3a-cyclobutyl-7-(hydroxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 132942616
(3aS,7R,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(methoxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 135031457
(3aS,7S,7aR)-3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 135032113
(3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(methoxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 135032391
N-benzyl-2-(8a-benzyl-3-oxotetrahydro[1,3]oxazolo[3,4-a]pyrazin-7(1H)-yl)acetamide
CID 145934578
3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 11151665
Hexahydro-8a-(phenylmethyl)-3H-oxazolo[3,4-a]pyrazin-3-one
CID 22293348
tert-butyl N-(1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl)carbamate
CID 54407685
3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-one
CID 59254762

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-5-ium-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-5-ium-2-one (CID 11301997) is 3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-ium-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-5-ium-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-5-ium-2-one is COCC1C[NH2+]CC2(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-5-ium-2-one?
The InChIKey is PUYRPGQSTXZEBH-UHFFFAOYSA-O. 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/p+1.
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-5-ium-2-one?
3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-ium-2-one has a molecular weight of 331.44 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-5-ium-2-one is sourced from PubChem (CID 11301997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).