3-[benzyl-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C24H24N2O6 — CID 5142444

IUPAC3-[benzyl-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N(Cc1ccccc1)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H24N2O6/c27-20(16-8-10-19(11-9-16)26(31)32)14-25(13-15-4-2-1-3-5-15)23(28)21-17-6-7-18(12-17)22(21)24(29)30/h1-11,17-18,20-22,27H,12-14H2,(H,29,30)
InChIKeyFZTXZATYTUOJSS-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.18
Rot. Bonds8

About 3-[benzyl-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[benzyl-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 5142444) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is 3-[benzyl-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[benzyl-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID5142444
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name3-[benzyl-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N(Cc1ccccc1)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H24N2O6/c27-20(16-8-10-19(11-9-16)26(31)32)14-25(13-15-4-2-1-3-5-15)23(28)21-17-6-7-18(12-17)22(21)24(29)30/h1-11,17-18,20-22,27H,12-14H2,(H,29,30)
InChIKeyFZTXZATYTUOJSS-UHFFFAOYSA-N
XLogP3.18
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

N-benzyl-2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 67352100
(1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99806225
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4661755
(1R,2R,3R,4R)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717587
(1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11880212
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
(1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol
CID 6952643
(1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one
CID 101419386
(2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 94796302
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol
CID 141224806
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[benzyl-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 5142444) is 3-[benzyl-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[benzyl-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[benzyl-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)N(Cc1ccccc1)CC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[benzyl-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FZTXZATYTUOJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6/c27-20(16-8-10-19(11-9-16)26(31)32)14-25(13-15-4-2-1-3-5-15)23(28)21-17-6-7-18(12-17)22(21)24(29)30/h1-11,17-18,20-22,27H,12-14H2,(H,29,30).
What are the key properties of 3-[benzyl-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[benzyl-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 436.46 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 5142444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).