[(1R,2S,5R)-5-methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl] (1R,6R)-5-oxobicyclo[4.2.0]octane-1-carboxylate

C25H33NO5 — CID 102071176

IUPAC[(1R,2S,5R)-5-methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl] (1R,6R)-5-oxobicyclo[4.2.0]octane-1-carboxylate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)[C@@]23CCCC(=O)[C@@H]2CC3)C1
InChIInChI=1S/C25H33NO5/c1-16-6-11-20(24(2,3)17-7-9-18(10-8-17)26(29)30)22(15-16)31-23(28)25-13-4-5-21(27)19(25)12-14-25/h7-10,16,19-20,22H,4-6,11-15H2,1-3H3/t16-,19+,20-,22-,25-/m1/s1
InChIKeyXEZONANXXPPLCT-FXPNMPDISA-N
MW427.54 g/mol
LogP5.37
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl] (1R,6R)-5-oxobicyclo[4.2.0]octane-1-carboxylate

[(1R,2S,5R)-5-methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl] (1R,6R)-5-oxobicyclo[4.2.0]octane-1-carboxylate (PubChem CID 102071176) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl] (1R,6R)-5-oxobicyclo[4.2.0]octane-1-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl] (1R,6R)-5-oxobicyclo[4.2.0]octane-1-carboxylate
PubChem CID102071176
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name[(1R,2S,5R)-5-methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl] (1R,6R)-5-oxobicyclo[4.2.0]octane-1-carboxylate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)[C@@]23CCCC(=O)[C@@H]2CC3)C1
InChIInChI=1S/C25H33NO5/c1-16-6-11-20(24(2,3)17-7-9-18(10-8-17)26(29)30)22(15-16)31-23(28)25-13-4-5-21(27)19(25)12-14-25/h7-10,16,19-20,22H,4-6,11-15H2,1-3H3/t16-,19+,20-,22-,25-/m1/s1
InChIKeyXEZONANXXPPLCT-FXPNMPDISA-N
XLogP5.37
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.37
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 [(1R,2S,5R)-5-methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl] (1R,6R)-5-oxobicyclo[4.2.0]octane-1-carboxylate 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 [(1R,2S,5R)-5-methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl] (1R,6R)-5-oxobicyclo[4.2.0]octane-1-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl] (1R,6R)-5-oxobicyclo[4.2.0]octane-1-carboxylate (CID 102071176) is [(1R,2S,5R)-5-methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl] (1R,6R)-5-oxobicyclo[4.2.0]octane-1-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl] (1R,6R)-5-oxobicyclo[4.2.0]octane-1-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl] (1R,6R)-5-oxobicyclo[4.2.0]octane-1-carboxylate is C[C@@H]1CC[C@@H](C(C)(C)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)[C@@]23CCCC(=O)[C@@H]2CC3)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl] (1R,6R)-5-oxobicyclo[4.2.0]octane-1-carboxylate?
The InChIKey is XEZONANXXPPLCT-FXPNMPDISA-N. The full InChI is InChI=1S/C25H33NO5/c1-16-6-11-20(24(2,3)17-7-9-18(10-8-17)26(29)30)22(15-16)31-23(28)25-13-4-5-21(27)19(25)12-14-25/h7-10,16,19-20,22H,4-6,11-15H2,1-3H3/t16-,19+,20-,22-,25-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl] (1R,6R)-5-oxobicyclo[4.2.0]octane-1-carboxylate?
[(1R,2S,5R)-5-methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl] (1R,6R)-5-oxobicyclo[4.2.0]octane-1-carboxylate has a molecular weight of 427.54 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl] (1R,6R)-5-oxobicyclo[4.2.0]octane-1-carboxylate is sourced from PubChem (CID 102071176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).