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

C21H27NO6 — CID 11825293

IUPACethyl (3R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)C1C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C21H27NO6/c1-5-26-20(25)17-14(11-16(23)28-21(2,3)4)15-12-27-19(22(15)18(17)24)13-9-7-6-8-10-13/h6-10,14-15,17,19H,5,11-12H2,1-4H3/t14-,15-,17?,19-/m1/s1
InChIKeyRQEKHUKFOMJXFA-DSXBLWGVSA-N
MW389.45 g/mol
LogP2.45
Rot. Bonds5

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

ethyl (3R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate (PubChem CID 11825293) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is ethyl (3R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Nameethyl (3R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID11825293
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Nameethyl (3R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)C1C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C21H27NO6/c1-5-26-20(25)17-14(11-16(23)28-21(2,3)4)15-12-27-19(22(15)18(17)24)13-9-7-6-8-10-13/h6-10,14-15,17,19H,5,11-12H2,1-4H3/t14-,15-,17?,19-/m1/s1
InChIKeyRQEKHUKFOMJXFA-DSXBLWGVSA-N
XLogP2.45
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Benzyl 1-oxo-2-(propan-2-yl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3154616
3-sec-Butyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid benzyl ester
CID 649379
(3aS,6R,7aR)-benzyl 2-isopropyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389809
6-Methyl-3-phenyltetrahydropyrrolo[1,2-c]oxazol-5-one
CID 14820581
ethyl (3R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 395158
2-methylpropyl (3R,6S,7R,7aS)-7-(4-fluorophenyl)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 11280948
(6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414694
(6S,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414800
6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734614
(3R,6S,7aS)-6-Methyl-3-phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 14820582
(3R,6R,7aS)-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 14820583
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The IUPAC name of ethyl (3R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate (CID 11825293) is ethyl (3R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate.
What is the SMILES notation for ethyl (3R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The canonical SMILES for ethyl (3R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate is CCOC(=O)C1C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The InChIKey is RQEKHUKFOMJXFA-DSXBLWGVSA-N. The full InChI is InChI=1S/C21H27NO6/c1-5-26-20(25)17-14(11-16(23)28-21(2,3)4)15-12-27-19(22(15)18(17)24)13-9-7-6-8-10-13/h6-10,14-15,17,19H,5,11-12H2,1-4H3/t14-,15-,17?,19-/m1/s1.
What are the key properties of ethyl (3R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
ethyl (3R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 11825293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).