(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C18H24N2O4 — CID 42566146

IUPAC(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCOc1ccccc1CN1C(=O)O[C@@H]2CN(C3CCOCC3)C[C@@H]21
InChIInChI=1S/C18H24N2O4/c1-22-16-5-3-2-4-13(16)10-20-15-11-19(12-17(15)24-18(20)21)14-6-8-23-9-7-14/h2-5,14-15,17H,6-12H2,1H3/t15-,17+/m0/s1
InChIKeyIJTFCXSHOYBGNU-DOTOQJQBSA-N
MW332.40 g/mol
LogP1.88
Rot. Bonds4

About (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 42566146) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID42566146
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCOc1ccccc1CN1C(=O)O[C@@H]2CN(C3CCOCC3)C[C@@H]21
InChIInChI=1S/C18H24N2O4/c1-22-16-5-3-2-4-13(16)10-20-15-11-19(12-17(15)24-18(20)21)14-6-8-23-9-7-14/h2-5,14-15,17H,6-12H2,1H3/t15-,17+/m0/s1
InChIKeyIJTFCXSHOYBGNU-DOTOQJQBSA-N
XLogP1.88
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

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Related Compounds

(3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 28925110
(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 56871667
(3aR,6aS)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133112498
(6R)-1-[(2-methoxyphenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 125011765
5-(aminomethyl)-3-[(2-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 75365946
3-[(2-methoxyphenyl)methyl]-1-(oxan-4-yl)-3H-pyrrol-2-one
CID 143301709
1-[(2-methoxyphenyl)methyl]-5-methylpyrrolidin-2-one
CID 58733507
(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98896704
(3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(2-fluorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133115140
5-(3-aminopropyl)-3-[(2-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 115060056
1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 98896503
3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-2-one
CID 115071395

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 42566146) is (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is COc1ccccc1CN1C(=O)O[C@@H]2CN(C3CCOCC3)C[C@@H]21.
What is the InChIKey of (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is IJTFCXSHOYBGNU-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-22-16-5-3-2-4-13(16)10-20-15-11-19(12-17(15)24-18(20)21)14-6-8-23-9-7-14/h2-5,14-15,17H,6-12H2,1H3/t15-,17+/m0/s1.
What are the key properties of (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 332.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 42566146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).