2-(4-nitrophenyl)ethyl (2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C24H26N2O6 — CID 46877835

IUPAC2-(4-nitrophenyl)ethyl (2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(=O)OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26N2O6/c1-25-19-11-12-20(25)22(21(15-19)32-23(27)17-5-3-2-4-6-17)24(28)31-14-13-16-7-9-18(10-8-16)26(29)30/h2-10,19-22H,11-15H2,1H3/t19-,20?,21+,22-/m1/s1
InChIKeyXFDVAPZJHKZTNE-JGVPYUGNSA-N
MW438.48 g/mol
LogP3.39
Rot. Bonds7

About 2-(4-nitrophenyl)ethyl (2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

2-(4-nitrophenyl)ethyl (2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 46877835) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl (2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethyl (2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID46877835
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name2-(4-nitrophenyl)ethyl (2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(=O)OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26N2O6/c1-25-19-11-12-20(25)22(21(15-19)32-23(27)17-5-3-2-4-6-17)24(28)31-14-13-16-7-9-18(10-8-16)26(29)30/h2-10,19-22H,11-15H2,1H3/t19-,20?,21+,22-/m1/s1
InChIKeyXFDVAPZJHKZTNE-JGVPYUGNSA-N
XLogP3.39
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4-nitrophenyl)ethyl (2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-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 2-(4-nitrophenyl)ethyl (2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of 2-(4-nitrophenyl)ethyl (2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 46877835) is 2-(4-nitrophenyl)ethyl (2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for 2-(4-nitrophenyl)ethyl (2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for 2-(4-nitrophenyl)ethyl (2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(=O)OCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)ethyl (2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is XFDVAPZJHKZTNE-JGVPYUGNSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-25-19-11-12-20(25)22(21(15-19)32-23(27)17-5-3-2-4-6-17)24(28)31-14-13-16-7-9-18(10-8-16)26(29)30/h2-10,19-22H,11-15H2,1H3/t19-,20?,21+,22-/m1/s1.
What are the key properties of 2-(4-nitrophenyl)ethyl (2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
2-(4-nitrophenyl)ethyl (2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl (2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 46877835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).