(4S)-3-[(2R,3S,4S)-4-ethyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one

C28H25N3O5 — CID 102166321

IUPAC(4S)-3-[(2R,3S,4S)-4-ethyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCC[C@@H]1C(c2ccccc2)=N[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C28H25N3O5/c1-2-22-24(27(32)30-23(17-36-28(30)33)18-9-5-3-6-10-18)26(20-13-15-21(16-14-20)31(34)35)29-25(22)19-11-7-4-8-12-19/h3-16,22-24,26H,2,17H2,1H3/t22-,23+,24-,26-/m0/s1
InChIKeyFJSOBUGZKYGKIE-UHCVVMIDSA-N
MW483.52 g/mol
LogP5.50
Rot. Bonds6

About (4S)-3-[(2R,3S,4S)-4-ethyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2R,3S,4S)-4-ethyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 102166321) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is (4S)-3-[(2R,3S,4S)-4-ethyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R,3S,4S)-4-ethyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID102166321
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name(4S)-3-[(2R,3S,4S)-4-ethyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCC[C@@H]1C(c2ccccc2)=N[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C28H25N3O5/c1-2-22-24(27(32)30-23(17-36-28(30)33)18-9-5-3-6-10-18)26(20-13-15-21(16-14-20)31(34)35)29-25(22)19-11-7-4-8-12-19/h3-16,22-24,26H,2,17H2,1H3/t22-,23+,24-,26-/m0/s1
InChIKeyFJSOBUGZKYGKIE-UHCVVMIDSA-N
XLogP5.50
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R,3S,4S)-4-ethyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R,3S,4S)-4-ethyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one (CID 102166321) is (4S)-3-[(2R,3S,4S)-4-ethyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R,3S,4S)-4-ethyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R,3S,4S)-4-ethyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one is CC[C@@H]1C(c2ccccc2)=N[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of (4S)-3-[(2R,3S,4S)-4-ethyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is FJSOBUGZKYGKIE-UHCVVMIDSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-2-22-24(27(32)30-23(17-36-28(30)33)18-9-5-3-6-10-18)26(20-13-15-21(16-14-20)31(34)35)29-25(22)19-11-7-4-8-12-19/h3-16,22-24,26H,2,17H2,1H3/t22-,23+,24-,26-/m0/s1.
What are the key properties of (4S)-3-[(2R,3S,4S)-4-ethyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2R,3S,4S)-4-ethyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 483.52 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R,3S,4S)-4-ethyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102166321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).