2-[4-[[(3aR,6aS)-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methyl]-2-ethoxyphenoxy]acetamide

C23H27N3O4 — CID 95803926

IUPAC2-[4-[[(3aR,6aS)-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methyl]-2-ethoxyphenoxy]acetamide
SMILESCCOc1cc(CN2C[C@@H]3C(c4ccc(C)cc4)=NO[C@@H]3C2)ccc1OCC(N)=O
InChIInChI=1S/C23H27N3O4/c1-3-28-20-10-16(6-9-19(20)29-14-22(24)27)11-26-12-18-21(13-26)30-25-23(18)17-7-4-15(2)5-8-17/h4-10,18,21H,3,11-14H2,1-2H3,(H2,24,27)/t18-,21+/m0/s1
InChIKeyMPSLNPDDWIQUFU-GHTZIAJQSA-N
MW409.49 g/mol
LogP2.49
Rot. Bonds8

About 2-[4-[[(3aR,6aS)-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methyl]-2-ethoxyphenoxy]acetamide

2-[4-[[(3aR,6aS)-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methyl]-2-ethoxyphenoxy]acetamide (PubChem CID 95803926) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[4-[[(3aR,6aS)-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methyl]-2-ethoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[[(3aR,6aS)-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methyl]-2-ethoxyphenoxy]acetamide
PubChem CID95803926
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2-[4-[[(3aR,6aS)-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methyl]-2-ethoxyphenoxy]acetamide
SMILESCCOc1cc(CN2C[C@@H]3C(c4ccc(C)cc4)=NO[C@@H]3C2)ccc1OCC(N)=O
InChIInChI=1S/C23H27N3O4/c1-3-28-20-10-16(6-9-19(20)29-14-22(24)27)11-26-12-18-21(13-26)30-25-23(18)17-7-4-15(2)5-8-17/h4-10,18,21H,3,11-14H2,1-2H3,(H2,24,27)/t18-,21+/m0/s1
InChIKeyMPSLNPDDWIQUFU-GHTZIAJQSA-N
XLogP2.49
TPSA86.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[(3aR,6aS)-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methyl]-2-ethoxyphenoxy]acetamide with MolForge

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Related Compounds

2-[2-ethoxy-4-[[3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methyl]phenoxy]acetamide
CID 110223707
(3aR,6aS)-5-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803914
(3aR,6aS)-3-(2-fluorophenyl)-5-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803970
2-[2-ethoxy-4-[[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]phenoxy]acetamide
CID 50809493
(3aR,6aS)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803986
2-[4-[[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl]-2-ethoxyphenoxy]acetamide
CID 92732400
2-[2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenoxy]acetamide
CID 77084796
2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide;hydrochloride
CID 120909628
2-[4-[[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-methoxyphenoxy]acetamide
CID 110135846
2-[2-ethoxy-4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenoxy]acetamide
CID 51500695
1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 5180016
1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036348

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3aR,6aS)-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methyl]-2-ethoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[[(3aR,6aS)-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methyl]-2-ethoxyphenoxy]acetamide (CID 95803926) is 2-[4-[[(3aR,6aS)-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methyl]-2-ethoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[[(3aR,6aS)-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methyl]-2-ethoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[[(3aR,6aS)-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methyl]-2-ethoxyphenoxy]acetamide is CCOc1cc(CN2C[C@@H]3C(c4ccc(C)cc4)=NO[C@@H]3C2)ccc1OCC(N)=O.
What is the InChIKey of 2-[4-[[(3aR,6aS)-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methyl]-2-ethoxyphenoxy]acetamide?
The InChIKey is MPSLNPDDWIQUFU-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-3-28-20-10-16(6-9-19(20)29-14-22(24)27)11-26-12-18-21(13-26)30-25-23(18)17-7-4-15(2)5-8-17/h4-10,18,21H,3,11-14H2,1-2H3,(H2,24,27)/t18-,21+/m0/s1.
What are the key properties of 2-[4-[[(3aR,6aS)-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methyl]-2-ethoxyphenoxy]acetamide?
2-[4-[[(3aR,6aS)-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methyl]-2-ethoxyphenoxy]acetamide has a molecular weight of 409.49 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3aR,6aS)-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methyl]-2-ethoxyphenoxy]acetamide is sourced from PubChem (CID 95803926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).