methyl 6-[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate

C21H23N3O5 — CID 25385348

IUPACmethyl 6-[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2C[C@H]3OC(=O)N(CCc4ccc(OC)cc4)[C@H]3C2)nc1
InChIInChI=1S/C21H23N3O5/c1-27-16-6-3-14(4-7-16)9-10-24-17-12-23(13-18(17)29-21(24)26)19-8-5-15(11-22-19)20(25)28-2/h3-8,11,17-18H,9-10,12-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyYOYXOLJXNFUDGI-ZWKOTPCHSA-N
MW397.43 g/mol
LogP2.13
Rot. Bonds6

About methyl 6-[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate

methyl 6-[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate (PubChem CID 25385348) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 6-[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate
PubChem CID25385348
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namemethyl 6-[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2C[C@H]3OC(=O)N(CCc4ccc(OC)cc4)[C@H]3C2)nc1
InChIInChI=1S/C21H23N3O5/c1-27-16-6-3-14(4-7-16)9-10-24-17-12-23(13-18(17)29-21(24)26)19-8-5-15(11-22-19)20(25)28-2/h3-8,11,17-18H,9-10,12-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyYOYXOLJXNFUDGI-ZWKOTPCHSA-N
XLogP2.13
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate (CID 25385348) is methyl 6-[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate is COC(=O)c1ccc(N2C[C@H]3OC(=O)N(CCc4ccc(OC)cc4)[C@H]3C2)nc1.
What is the InChIKey of methyl 6-[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate?
The InChIKey is YOYXOLJXNFUDGI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-27-16-6-3-14(4-7-16)9-10-24-17-12-23(13-18(17)29-21(24)26)19-8-5-15(11-22-19)20(25)28-2/h3-8,11,17-18H,9-10,12-13H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of methyl 6-[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate?
methyl 6-[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 25385348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).