3-[2-carboxyethyl(phenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H19NO5 — CID 3133167

IUPAC3-[2-carboxyethyl(phenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)CCN(C(=O)C1C2C=CC(C2)C1C(=O)O)c1ccccc1
InChIInChI=1S/C18H19NO5/c20-14(21)8-9-19(13-4-2-1-3-5-13)17(22)15-11-6-7-12(10-11)16(15)18(23)24/h1-7,11-12,15-16H,8-10H2,(H,20,21)(H,23,24)
InChIKeyBDSHQOFFUKNWQI-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.02
Rot. Bonds6

About 3-[2-carboxyethyl(phenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[2-carboxyethyl(phenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3133167) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-[2-carboxyethyl(phenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl(phenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3133167
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name3-[2-carboxyethyl(phenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)CCN(C(=O)C1C2C=CC(C2)C1C(=O)O)c1ccccc1
InChIInChI=1S/C18H19NO5/c20-14(21)8-9-19(13-4-2-1-3-5-13)17(22)15-11-6-7-12(10-11)16(15)18(23)24/h1-7,11-12,15-16H,8-10H2,(H,20,21)(H,23,24)
InChIKeyBDSHQOFFUKNWQI-UHFFFAOYSA-N
XLogP2.02
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl(phenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[2-carboxyethyl(phenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3133167) is 3-[2-carboxyethyl(phenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[2-carboxyethyl(phenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[2-carboxyethyl(phenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)CCN(C(=O)C1C2C=CC(C2)C1C(=O)O)c1ccccc1.
What is the InChIKey of 3-[2-carboxyethyl(phenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is BDSHQOFFUKNWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c20-14(21)8-9-19(13-4-2-1-3-5-13)17(22)15-11-6-7-12(10-11)16(15)18(23)24/h1-7,11-12,15-16H,8-10H2,(H,20,21)(H,23,24).
What are the key properties of 3-[2-carboxyethyl(phenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[2-carboxyethyl(phenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 329.35 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl(phenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3133167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).