[(3S,6R,7R,7aR)-5-oxo-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methyl ethyl carbonate

C25H29NO6 — CID 58773523

IUPAC[(3S,6R,7R,7aR)-5-oxo-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methyl ethyl carbonate
SMILESCCOC(=O)OC[C@@H]1[C@@H](CCOCc2ccccc2)C(=O)N2[C@H](c3ccccc3)OC[C@@H]12
InChIInChI=1S/C25H29NO6/c1-2-30-25(28)32-16-21-20(13-14-29-15-18-9-5-3-6-10-18)23(27)26-22(21)17-31-24(26)19-11-7-4-8-12-19/h3-12,20-22,24H,2,13-17H2,1H3/t20-,21-,22+,24+/m1/s1
InChIKeyYIBFGNHKGAFXKW-SVPADUAOSA-N
MW439.51 g/mol
LogP3.94
Rot. Bonds9

About [(3S,6R,7R,7aR)-5-oxo-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methyl ethyl carbonate

[(3S,6R,7R,7aR)-5-oxo-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methyl ethyl carbonate (PubChem CID 58773523) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is [(3S,6R,7R,7aR)-5-oxo-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methyl ethyl carbonate.

Molecular Properties

Compound Name[(3S,6R,7R,7aR)-5-oxo-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methyl ethyl carbonate
PubChem CID58773523
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name[(3S,6R,7R,7aR)-5-oxo-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methyl ethyl carbonate
SMILESCCOC(=O)OC[C@@H]1[C@@H](CCOCc2ccccc2)C(=O)N2[C@H](c3ccccc3)OC[C@@H]12
InChIInChI=1S/C25H29NO6/c1-2-30-25(28)32-16-21-20(13-14-29-15-18-9-5-3-6-10-18)23(27)26-22(21)17-31-24(26)19-11-7-4-8-12-19/h3-12,20-22,24H,2,13-17H2,1H3/t20-,21-,22+,24+/m1/s1
InChIKeyYIBFGNHKGAFXKW-SVPADUAOSA-N
XLogP3.94
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3S,6R,7R,7aR)-5-oxo-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methyl ethyl carbonate with MolForge

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Related Compounds

(3S-cis)-(+)-Tetrahydro-3,7a-diphenylpyrrolo[2,1-b]oxazol-5(6H)-one
CID 854037
6-Methyl-3-phenyltetrahydropyrrolo[1,2-c]oxazol-5-one
CID 14820581
(2R,3S)-7a-methyl-2,3-diphenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 370753
ethyl (3R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 395158
(4S)-3-[(2R,3S)-2-ethoxy-5-oxo-2-(phenylmethoxymethyl)oxolan-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 396645
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
(3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 165179491
6-Benzyl-3-phenyltetrahydro-5H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 500388
(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
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

Frequently Asked Questions

What is the IUPAC name of [(3S,6R,7R,7aR)-5-oxo-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methyl ethyl carbonate?
The IUPAC name of [(3S,6R,7R,7aR)-5-oxo-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methyl ethyl carbonate (CID 58773523) is [(3S,6R,7R,7aR)-5-oxo-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methyl ethyl carbonate.
What is the SMILES notation for [(3S,6R,7R,7aR)-5-oxo-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methyl ethyl carbonate?
The canonical SMILES for [(3S,6R,7R,7aR)-5-oxo-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methyl ethyl carbonate is CCOC(=O)OC[C@@H]1[C@@H](CCOCc2ccccc2)C(=O)N2[C@H](c3ccccc3)OC[C@@H]12.
What is the InChIKey of [(3S,6R,7R,7aR)-5-oxo-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methyl ethyl carbonate?
The InChIKey is YIBFGNHKGAFXKW-SVPADUAOSA-N. The full InChI is InChI=1S/C25H29NO6/c1-2-30-25(28)32-16-21-20(13-14-29-15-18-9-5-3-6-10-18)23(27)26-22(21)17-31-24(26)19-11-7-4-8-12-19/h3-12,20-22,24H,2,13-17H2,1H3/t20-,21-,22+,24+/m1/s1.
What are the key properties of [(3S,6R,7R,7aR)-5-oxo-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methyl ethyl carbonate?
[(3S,6R,7R,7aR)-5-oxo-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methyl ethyl carbonate has a molecular weight of 439.51 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R,7R,7aR)-5-oxo-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methyl ethyl carbonate is sourced from PubChem (CID 58773523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).