(3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(methoxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one

C26H32N2O3 — CID 135032391

IUPAC(3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(methoxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
SMILESCOC[C@@H]1CN(Cc2ccccc2)C[C@@]2(C3CCC3)[C@@H]1OC(=O)N2Cc1ccccc1
InChIInChI=1S/C26H32N2O3/c1-30-18-22-17-27(15-20-9-4-2-5-10-20)19-26(23-13-8-14-23)24(22)31-25(29)28(26)16-21-11-6-3-7-12-21/h2-7,9-12,22-24H,8,13-19H2,1H3/t22-,24+,26+/m0/s1
InChIKeyHTCYXYDGNBSWMW-GGBSJPMNSA-N
MW420.55 g/mol
LogP4.32
Rot. Bonds7

About (3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(methoxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one

(3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(methoxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one (PubChem CID 135032391) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is (3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(methoxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name(3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(methoxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
PubChem CID135032391
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name(3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(methoxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
SMILESCOC[C@@H]1CN(Cc2ccccc2)C[C@@]2(C3CCC3)[C@@H]1OC(=O)N2Cc1ccccc1
InChIInChI=1S/C26H32N2O3/c1-30-18-22-17-27(15-20-9-4-2-5-10-20)19-26(23-13-8-14-23)24(22)31-25(29)28(26)16-21-11-6-3-7-12-21/h2-7,9-12,22-24H,8,13-19H2,1H3/t22-,24+,26+/m0/s1
InChIKeyHTCYXYDGNBSWMW-GGBSJPMNSA-N
XLogP4.32
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(methoxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one with MolForge

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Related Compounds

5-(4-Benzhydryl-piperazin-1-ylmethyl)-3-tert-butyl-oxazolidin-2-one
CID 76072442
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
8a-Benzyl-7-(2-fluorobenzyl)hexahydro[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 146043436
8a-Benzyl-7-[3-(2,2,2-trifluoroethyl)benzyl]hexahydro[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 146046734
8a-Benzyl-7-[4-(trifluoromethyl)benzyl]hexahydro[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 154821884
3-benzyl-3a-cyclobutyl-7-(methoxymethyl)-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 11151665
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

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(methoxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
The IUPAC name of (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) is (3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(methoxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one.
What is the SMILES notation for (3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(methoxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
The canonical SMILES for (3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(methoxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one is COC[C@@H]1CN(Cc2ccccc2)C[C@@]2(C3CCC3)[C@@H]1OC(=O)N2Cc1ccccc1.
What is the InChIKey of (3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(methoxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
The InChIKey is HTCYXYDGNBSWMW-GGBSJPMNSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-30-18-22-17-27(15-20-9-4-2-5-10-20)19-26(23-13-8-14-23)24(22)31-25(29)28(26)16-21-11-6-3-7-12-21/h2-7,9-12,22-24H,8,13-19H2,1H3/t22-,24+,26+/m0/s1.
What are the key properties of (3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(methoxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
(3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(methoxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one has a molecular weight of 420.55 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(methoxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one is sourced from PubChem (CID 135032391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).