ethyl (3R,6R,7S,7aS)-6-(1-benzyl-2-oxopiperidin-3-yl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

C33H40N2O7 — CID 10507395

IUPACethyl (3R,6R,7S,7aS)-6-(1-benzyl-2-oxopiperidin-3-yl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)[C@]1(C2CCCN(Cc3ccccc3)C2=O)C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C33H40N2O7/c1-5-40-31(39)33(24-17-12-18-34(28(24)37)20-22-13-8-6-9-14-22)25(19-27(36)42-32(2,3)4)26-21-41-29(35(26)30(33)38)23-15-10-7-11-16-23/h6-11,13-16,24-26,29H,5,12,17-21H2,1-4H3/t24?,25-,26-,29-,33+/m1/s1
InChIKeyNYARMWDMOHXFEH-NHCQMQIGSA-N
MW576.69 g/mol
LogP4.26
Rot. Bonds8

About ethyl (3R,6R,7S,7aS)-6-(1-benzyl-2-oxopiperidin-3-yl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

ethyl (3R,6R,7S,7aS)-6-(1-benzyl-2-oxopiperidin-3-yl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (PubChem CID 10507395) has the molecular formula C33H40N2O7 and a molecular weight of 576.69 g/mol. Its IUPAC name is ethyl (3R,6R,7S,7aS)-6-(1-benzyl-2-oxopiperidin-3-yl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Nameethyl (3R,6R,7S,7aS)-6-(1-benzyl-2-oxopiperidin-3-yl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID10507395
Molecular FormulaC33H40N2O7
Molecular Weight576.69 g/mol
Exact Mass576.28
IUPAC Nameethyl (3R,6R,7S,7aS)-6-(1-benzyl-2-oxopiperidin-3-yl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)[C@]1(C2CCCN(Cc3ccccc3)C2=O)C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C33H40N2O7/c1-5-40-31(39)33(24-17-12-18-34(28(24)37)20-22-13-8-6-9-14-22)25(19-27(36)42-32(2,3)4)26-21-41-29(35(26)30(33)38)23-15-10-7-11-16-23/h6-11,13-16,24-26,29H,5,12,17-21H2,1-4H3/t24?,25-,26-,29-,33+/m1/s1
InChIKeyNYARMWDMOHXFEH-NHCQMQIGSA-N
XLogP4.26
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.69
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (3R,6R,7S,7aS)-6-(1-benzyl-2-oxopiperidin-3-yl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate with MolForge

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Related Compounds

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CID 11280948
ethyl (3R,5aS,9aS,9bS)-7,8-dimethyl-5-oxo-3-phenyl-1,3,6,9,9a,9b-hexahydro-[1,3]oxazolo[4,3-a]isoindole-5a-carboxylate
CID 11024676
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CID 11825293
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ethyl (1S,2S,4R,7R)-3,3-bis(4-methoxyphenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
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methyl (3S,6S,7aR)-6-(2-nitro-1-phenylethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
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ethyl (3R,6S,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-6-[4-(trifluoromethyl)phenyl]-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6R,7S,7aS)-6-(1-benzyl-2-oxopiperidin-3-yl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The IUPAC name of ethyl (3R,6R,7S,7aS)-6-(1-benzyl-2-oxopiperidin-3-yl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (CID 10507395) is ethyl (3R,6R,7S,7aS)-6-(1-benzyl-2-oxopiperidin-3-yl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.
What is the SMILES notation for ethyl (3R,6R,7S,7aS)-6-(1-benzyl-2-oxopiperidin-3-yl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The canonical SMILES for ethyl (3R,6R,7S,7aS)-6-(1-benzyl-2-oxopiperidin-3-yl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is CCOC(=O)[C@]1(C2CCCN(Cc3ccccc3)C2=O)C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3R,6R,7S,7aS)-6-(1-benzyl-2-oxopiperidin-3-yl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The InChIKey is NYARMWDMOHXFEH-NHCQMQIGSA-N. The full InChI is InChI=1S/C33H40N2O7/c1-5-40-31(39)33(24-17-12-18-34(28(24)37)20-22-13-8-6-9-14-22)25(19-27(36)42-32(2,3)4)26-21-41-29(35(26)30(33)38)23-15-10-7-11-16-23/h6-11,13-16,24-26,29H,5,12,17-21H2,1-4H3/t24?,25-,26-,29-,33+/m1/s1.
What are the key properties of ethyl (3R,6R,7S,7aS)-6-(1-benzyl-2-oxopiperidin-3-yl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
ethyl (3R,6R,7S,7aS)-6-(1-benzyl-2-oxopiperidin-3-yl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate has a molecular weight of 576.69 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6R,7S,7aS)-6-(1-benzyl-2-oxopiperidin-3-yl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 10507395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).