[2-oxo-2-(2-phenylethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H21NO3 — CID 4171405

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)NCCc1ccccc1
InChIInChI=1S/C18H21NO3/c20-17(19-9-8-13-4-2-1-3-5-13)12-22-18(21)16-11-14-6-7-15(16)10-14/h1-7,14-16H,8-12H2,(H,19,20)
InChIKeyDNOGKVQDCPVTRT-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.10
Rot. Bonds6

About [2-oxo-2-(2-phenylethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-oxo-2-(2-phenylethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 4171405) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID4171405
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)NCCc1ccccc1
InChIInChI=1S/C18H21NO3/c20-17(19-9-8-13-4-2-1-3-5-13)12-22-18(21)16-11-14-6-7-15(16)10-14/h1-7,14-16H,8-12H2,(H,19,20)
InChIKeyDNOGKVQDCPVTRT-UHFFFAOYSA-N
XLogP2.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.10
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

[2-Oxo-2-(1-phenylethylamino)ethyl] cyclohexanecarboxylate
CID 4395063
2-(Cyclohexylamino)-2-oxoethyl (4-fluorophenyl)acetate
CID 7759347
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(2-fluorophenyl)acetate
CID 8661334
3-[(2-Phenylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933024
[2-(Benzylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2365335
3-{[(3-Phenylpropyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933389
2-Oxo-2-[(2-phenylethyl)amino]ethyl 1-adamantanecarboxylate
CID 3404486
[2-Oxo-2-(2-phenylethylamino)ethyl] cyclohexanecarboxylate
CID 3612465
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 4321190
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-phenylacetate
CID 4387580
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(3-fluorophenyl)acetate
CID 8590507
[2-Oxo-2-(2-phenylethylamino)ethyl] cyclopropanecarboxylate
CID 2363855

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 4171405) is [2-oxo-2-(2-phenylethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(COC(=O)C1CC2C=CC1C2)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DNOGKVQDCPVTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c20-17(19-9-8-13-4-2-1-3-5-13)12-22-18(21)16-11-14-6-7-15(16)10-14/h1-7,14-16H,8-12H2,(H,19,20).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 4171405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).