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

C23H24FNO4 — CID 11280948

IUPAC2-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
SMILESCC(C)COC(=O)[C@@H]1C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H24FNO4/c1-14(2)12-29-23(27)20-19(15-8-10-17(24)11-9-15)18-13-28-22(25(18)21(20)26)16-6-4-3-5-7-16/h3-11,14,18-20,22H,12-13H2,1-2H3/t18-,19-,20+,22-/m1/s1
InChIKeyQJYWJWWNGCSRLE-XWSHUIEDSA-N
MW397.45 g/mol
LogP3.66
Rot. Bonds5

About 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

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 (PubChem CID 11280948) has the molecular formula C23H24FNO4 and a molecular weight of 397.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID11280948
Molecular FormulaC23H24FNO4
Molecular Weight397.45 g/mol
Exact Mass397.17
IUPAC Name2-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
SMILESCC(C)COC(=O)[C@@H]1C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H24FNO4/c1-14(2)12-29-23(27)20-19(15-8-10-17(24)11-9-15)18-13-28-22(25(18)21(20)26)16-6-4-3-5-7-16/h3-11,14,18-20,22H,12-13H2,1-2H3/t18-,19-,20+,22-/m1/s1
InChIKeyQJYWJWWNGCSRLE-XWSHUIEDSA-N
XLogP3.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (3R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 395158
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CID 24752719
methyl (6R,7S,7aS)-6-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-7-(4-fluorophenyl)-2-methyl-3-oxohexahydro-1H-pyrrolizine-2-carboxylate
CID 24752720
(4S)-3-[(5S)-5-(Acetyloxy)-5-(4-fluorophenyl)-1-oxopentyl]-4-phenyl-2-oxazolidinone
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methyl (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylate
CID 57575216
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(R)-3-((3S,5R)-5-(2,4-di fluorophenyl)-5-(iodomethyl)tetrahydrofuran-3-carbonyl)-4-phenyloxazolidin-2-one
CID 71534792
(6R,7S,7aS)-6-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-7-(4-fluorophenyl)-2-methyl-3-oxohexahydro-1H-pyrrolizine-2-carboxylic acid
CID 86627387
(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylic acid
CID 87673264
(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid
CID 87676445

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)COC(=O)[C@@H]1C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is QJYWJWWNGCSRLE-XWSHUIEDSA-N. The full InChI is InChI=1S/C23H24FNO4/c1-14(2)12-29-23(27)20-19(15-8-10-17(24)11-9-15)18-13-28-22(25(18)21(20)26)16-6-4-3-5-7-16/h3-11,14,18-20,22H,12-13H2,1-2H3/t18-,19-,20+,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 397.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11280948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).