3-[(3-hydroxy-1-phenylpropyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C19H23NO4 — CID 50877614

IUPAC3-[(3-hydroxy-1-phenylpropyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(C(=O)C1C2C=CC(C2)C1C(=O)O)C(CCO)c1ccccc1
InChIInChI=1S/C19H23NO4/c1-20(15(9-10-21)12-5-3-2-4-6-12)18(22)16-13-7-8-14(11-13)17(16)19(23)24/h2-8,13-17,21H,9-11H2,1H3,(H,23,24)
InChIKeySIQJSCYIBPICOJ-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.09
Rot. Bonds6

About 3-[(3-hydroxy-1-phenylpropyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(3-hydroxy-1-phenylpropyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 50877614) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[(3-hydroxy-1-phenylpropyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-hydroxy-1-phenylpropyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID50877614
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name3-[(3-hydroxy-1-phenylpropyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(C(=O)C1C2C=CC(C2)C1C(=O)O)C(CCO)c1ccccc1
InChIInChI=1S/C19H23NO4/c1-20(15(9-10-21)12-5-3-2-4-6-12)18(22)16-13-7-8-14(11-13)17(16)19(23)24/h2-8,13-17,21H,9-11H2,1H3,(H,23,24)
InChIKeySIQJSCYIBPICOJ-UHFFFAOYSA-N
XLogP2.09
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-({[1-(4-Methylphenyl)propyl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6465606
3-[(2-Phenylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933024
3-(N-Benzylcarbamoyl)-5-norbornene-2-carboxylic acid
CID 3728934
3-(1-Benzyl-piperidin-4-ylcarbamoyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 655174
3-(Benzylcarbamoyl)-7-(propan-2-ylidene)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887451
3-[(Benzylamino)carbonyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2971886
1-Cyclohexyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 3745249
3-{[(2-Fluorobenzyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6468487
3-{[(4-Methylbenzyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931677
3-{[(1-Phenylethyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2930680
3-[(4-Benzylpiperazin-1-yl)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3148950
1-Ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 17389686

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-1-phenylpropyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(3-hydroxy-1-phenylpropyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 50877614) is 3-[(3-hydroxy-1-phenylpropyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-hydroxy-1-phenylpropyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(3-hydroxy-1-phenylpropyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CN(C(=O)C1C2C=CC(C2)C1C(=O)O)C(CCO)c1ccccc1.
What is the InChIKey of 3-[(3-hydroxy-1-phenylpropyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SIQJSCYIBPICOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-20(15(9-10-21)12-5-3-2-4-6-12)18(22)16-13-7-8-14(11-13)17(16)19(23)24/h2-8,13-17,21H,9-11H2,1H3,(H,23,24).
What are the key properties of 3-[(3-hydroxy-1-phenylpropyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(3-hydroxy-1-phenylpropyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-1-phenylpropyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 50877614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).