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

C18H19N3O3 — CID 25368489

IUPAC(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-pyridin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCOc1ccccc1CN1C(=O)O[C@@H]2CN(c3ccccn3)C[C@@H]21
InChIInChI=1S/C18H19N3O3/c1-23-15-7-3-2-6-13(15)10-21-14-11-20(12-16(14)24-18(21)22)17-8-4-5-9-19-17/h2-9,14,16H,10-12H2,1H3/t14-,16+/m0/s1
InChIKeyBAKWQINFGGWBFV-GOEBONIOSA-N
MW325.37 g/mol
LogP2.30
Rot. Bonds4

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

(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-pyridin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 25368489) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-pyridin-2-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-pyridin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID25368489
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-pyridin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCOc1ccccc1CN1C(=O)O[C@@H]2CN(c3ccccn3)C[C@@H]21
InChIInChI=1S/C18H19N3O3/c1-23-15-7-3-2-6-13(15)10-21-14-11-20(12-16(14)24-18(21)22)17-8-4-5-9-19-17/h2-9,14,16H,10-12H2,1H3/t14-,16+/m0/s1
InChIKeyBAKWQINFGGWBFV-GOEBONIOSA-N
XLogP2.30
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-pyridin-2-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-pyridin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 25368489) is (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-pyridin-2-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-pyridin-2-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-pyridin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is COc1ccccc1CN1C(=O)O[C@@H]2CN(c3ccccn3)C[C@@H]21.
What is the InChIKey of (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-pyridin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is BAKWQINFGGWBFV-GOEBONIOSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-23-15-7-3-2-6-13(15)10-21-14-11-20(12-16(14)24-18(21)22)17-8-4-5-9-19-17/h2-9,14,16H,10-12H2,1H3/t14-,16+/m0/s1.
What are the key properties of (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-pyridin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-pyridin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 325.37 g/mol, XLogP of 2.30, 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-pyridin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 25368489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).