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

C22H22N2O6 — CID 134842833

IUPACmethyl (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
SMILESCOC(=O)[C@]1(C(C[N+](=O)[O-])c2ccccc2)C[C@@H]2CO[C@@H](c3ccccc3)N2C1=O
InChIInChI=1S/C22H22N2O6/c1-29-21(26)22(18(13-23(27)28)15-8-4-2-5-9-15)12-17-14-30-19(24(17)20(22)25)16-10-6-3-7-11-16/h2-11,17-19H,12-14H2,1H3/t17-,18?,19+,22+/m1/s1
InChIKeyAOPQOQBNRYSWHS-JTOBOTFSSA-N
MW410.43 g/mol
LogP2.54
Rot. Bonds6

About 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

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 (PubChem CID 134842833) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID134842833
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(C(C[N+](=O)[O-])c2ccccc2)C[C@@H]2CO[C@@H](c3ccccc3)N2C1=O
InChIInChI=1S/C22H22N2O6/c1-29-21(26)22(18(13-23(27)28)15-8-4-2-5-9-15)12-17-14-30-19(24(17)20(22)25)16-10-6-3-7-11-16/h2-11,17-19H,12-14H2,1H3/t17-,18?,19+,22+/m1/s1
InChIKeyAOPQOQBNRYSWHS-JTOBOTFSSA-N
XLogP2.54
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
ethyl (3R,6R,7aS)-6-(cyanomethyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 56602094
ethyl (1S,2S,4R,7R)-3,3-bis(4-iodophenyl)-5-oxo-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 101470412
ethyl (1S,2S,4R,7R)-5-oxo-3,3,7-triphenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 101470413
ethyl (3R,6R,7aS)-6-[(S)-cyano(phenyl)methyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 139190716
1H,3H-Pyrrolo[1,2-c]oxazole-6-carboxylic acid, tetrahydro-5-oxo-3-phenyl-, methyl ester, (3S,7aR)-
CID 139255334
methyl (3S,6S,7aR)-6-(2,4-dinitrophenyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 139255347
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
CID 10744857
methyl (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 11046466

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 134842833) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(C(C[N+](=O)[O-])c2ccccc2)C[C@@H]2CO[C@@H](c3ccccc3)N2C1=O.
What is the InChIKey of 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?
The InChIKey is AOPQOQBNRYSWHS-JTOBOTFSSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-29-21(26)22(18(13-23(27)28)15-8-4-2-5-9-15)12-17-14-30-19(24(17)20(22)25)16-10-6-3-7-11-16/h2-11,17-19H,12-14H2,1H3/t17-,18?,19+,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 410.43 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134842833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).