3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C22H21NO4 — CID 4162976

IUPAC3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H21NO4/c24-21(19-17-11-12-18(27-17)20(19)22(25)26)23(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12,17-20H,13-14H2,(H,25,26)
InChIKeyUEUROFNJGUEKTR-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.87
Rot. Bonds6

About 3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 4162976) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID4162976
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H21NO4/c24-21(19-17-11-12-18(27-17)20(19)22(25)26)23(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12,17-20H,13-14H2,(H,25,26)
InChIKeyUEUROFNJGUEKTR-UHFFFAOYSA-N
XLogP2.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99806225
2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048208
(1S,2R,3S,4R)-3-phenylmethoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11288818
(1S,2R,3R,4R)-3-(benzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869081
(1R,2S,3S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124720723
(1S,2S,3R,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100735345
N,N,3-tribenzyloxirane-2-carboxamide
CID 134872311
(1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663934
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 18942930
trans-(1R,3R)-2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 22872921
2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048165
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178

Frequently Asked Questions

What is the IUPAC name of 3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 4162976) is 3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(O2)C1C(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UEUROFNJGUEKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c24-21(19-17-11-12-18(27-17)20(19)22(25)26)23(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12,17-20H,13-14H2,(H,25,26).
What are the key properties of 3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 4162976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).