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

C25H30N2O3 — CID 132942615

IUPAC(3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(hydroxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
SMILESO=C1O[C@@H]2[C@H](CO)CN(Cc3ccccc3)C[C@]2(C2CCC2)N1Cc1ccccc1
InChIInChI=1S/C25H30N2O3/c28-17-21-16-26(14-19-8-3-1-4-9-19)18-25(22-12-7-13-22)23(21)30-24(29)27(25)15-20-10-5-2-6-11-20/h1-6,8-11,21-23,28H,7,12-18H2/t21-,23+,25+/m0/s1
InChIKeyDBILKWMXFLFCEC-QQKQFIJSSA-N
MW406.53 g/mol
LogP3.67
Rot. Bonds6

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

(3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(hydroxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one (PubChem CID 132942615) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(hydroxymethyl)-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-(hydroxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
PubChem CID132942615
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(hydroxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
SMILESO=C1O[C@@H]2[C@H](CO)CN(Cc3ccccc3)C[C@]2(C2CCC2)N1Cc1ccccc1
InChIInChI=1S/C25H30N2O3/c28-17-21-16-26(14-19-8-3-1-4-9-19)18-25(22-12-7-13-22)23(21)30-24(29)27(25)15-20-10-5-2-6-11-20/h1-6,8-11,21-23,28H,7,12-18H2/t21-,23+,25+/m0/s1
InChIKeyDBILKWMXFLFCEC-QQKQFIJSSA-N
XLogP3.67
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
(4S,5R)-3-benzyl-4-cyclobutyl-5-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 135031771
(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
(4S,5R)-3-benzyl-4-cyclobutyl-5-[(2S)-1-hydroxy-3-methoxypropan-2-yl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 135032390
(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
5-[2-[2,4-Bis(4-fluorophenyl)-2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-methyl-1,3-oxazolidin-2-one
CID 45138178
8a-Benzyl-7-(2-fluorobenzyl)hexahydro[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 146043436
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
5,7-Diphenyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 58724374
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 (3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(hydroxymethyl)-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-(hydroxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one (CID 132942615) is (3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one is O=C1O[C@@H]2[C@H](CO)CN(Cc3ccccc3)C[C@]2(C2CCC2)N1Cc1ccccc1.
What is the InChIKey of (3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(hydroxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
The InChIKey is DBILKWMXFLFCEC-QQKQFIJSSA-N. The full InChI is InChI=1S/C25H30N2O3/c28-17-21-16-26(14-19-8-3-1-4-9-19)18-25(22-12-7-13-22)23(21)30-24(29)27(25)15-20-10-5-2-6-11-20/h1-6,8-11,21-23,28H,7,12-18H2/t21-,23+,25+/m0/s1.
What are the key properties of (3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(hydroxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one?
(3aS,7S,7aR)-3,5-dibenzyl-3a-cyclobutyl-7-(hydroxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one has a molecular weight of 406.53 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 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-(hydroxymethyl)-4,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-one is sourced from PubChem (CID 132942615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).