(4R)-3-[(1R,4R,5R)-5-(4-nitrobenzoyl)-2-bicyclo[2.2.2]oct-2-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C21H24N2O5 — CID 139041267

IUPAC(4R)-3-[(1R,4R,5R)-5-(4-nitrobenzoyl)-2-bicyclo[2.2.2]oct-2-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1COC(=O)N1C1=C[C@H]2CC[C@@H]1C[C@H]2C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O5/c1-12(2)19-11-28-21(25)22(19)18-10-14-3-4-15(18)9-17(14)20(24)13-5-7-16(8-6-13)23(26)27/h5-8,10,12,14-15,17,19H,3-4,9,11H2,1-2H3/t14-,15-,17-,19+/m1/s1
InChIKeyXUEYWAHFFXAHNU-LFEHRJTNSA-N
MW384.43 g/mol
LogP4.18
Rot. Bonds5

About (4R)-3-[(1R,4R,5R)-5-(4-nitrobenzoyl)-2-bicyclo[2.2.2]oct-2-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4R)-3-[(1R,4R,5R)-5-(4-nitrobenzoyl)-2-bicyclo[2.2.2]oct-2-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 139041267) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (4R)-3-[(1R,4R,5R)-5-(4-nitrobenzoyl)-2-bicyclo[2.2.2]oct-2-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(1R,4R,5R)-5-(4-nitrobenzoyl)-2-bicyclo[2.2.2]oct-2-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID139041267
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(4R)-3-[(1R,4R,5R)-5-(4-nitrobenzoyl)-2-bicyclo[2.2.2]oct-2-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1COC(=O)N1C1=C[C@H]2CC[C@@H]1C[C@H]2C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O5/c1-12(2)19-11-28-21(25)22(19)18-10-14-3-4-15(18)9-17(14)20(24)13-5-7-16(8-6-13)23(26)27/h5-8,10,12,14-15,17,19H,3-4,9,11H2,1-2H3/t14-,15-,17-,19+/m1/s1
InChIKeyXUEYWAHFFXAHNU-LFEHRJTNSA-N
XLogP4.18
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-3-[(1R,4R,5R)-5-(4-nitrobenzoyl)-2-bicyclo[2.2.2]oct-2-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(1R,4R,5R)-5-(4-nitrobenzoyl)-2-bicyclo[2.2.2]oct-2-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(1R,4R,5R)-5-(4-nitrobenzoyl)-2-bicyclo[2.2.2]oct-2-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 139041267) is (4R)-3-[(1R,4R,5R)-5-(4-nitrobenzoyl)-2-bicyclo[2.2.2]oct-2-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(1R,4R,5R)-5-(4-nitrobenzoyl)-2-bicyclo[2.2.2]oct-2-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(1R,4R,5R)-5-(4-nitrobenzoyl)-2-bicyclo[2.2.2]oct-2-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@@H]1COC(=O)N1C1=C[C@H]2CC[C@@H]1C[C@H]2C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4R)-3-[(1R,4R,5R)-5-(4-nitrobenzoyl)-2-bicyclo[2.2.2]oct-2-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is XUEYWAHFFXAHNU-LFEHRJTNSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-12(2)19-11-28-21(25)22(19)18-10-14-3-4-15(18)9-17(14)20(24)13-5-7-16(8-6-13)23(26)27/h5-8,10,12,14-15,17,19H,3-4,9,11H2,1-2H3/t14-,15-,17-,19+/m1/s1.
What are the key properties of (4R)-3-[(1R,4R,5R)-5-(4-nitrobenzoyl)-2-bicyclo[2.2.2]oct-2-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4R)-3-[(1R,4R,5R)-5-(4-nitrobenzoyl)-2-bicyclo[2.2.2]oct-2-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 384.43 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(1R,4R,5R)-5-(4-nitrobenzoyl)-2-bicyclo[2.2.2]oct-2-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 139041267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).