[2-(dibenzylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C24H25NO3 — CID 23740509

IUPAC[2-(dibenzylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)C1CC2C=CC1C2
InChIInChI=1S/C24H25NO3/c26-23(17-28-24(27)22-14-20-11-12-21(22)13-20)25(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-12,20-22H,13-17H2
InChIKeyXGKDEBZCWZUQJT-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.97
Rot. Bonds7

About [2-(dibenzylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-(dibenzylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 23740509) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is [2-(dibenzylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-(dibenzylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID23740509
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name[2-(dibenzylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)C1CC2C=CC1C2
InChIInChI=1S/C24H25NO3/c26-23(17-28-24(27)22-14-20-11-12-21(22)13-20)25(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-12,20-22H,13-17H2
InChIKeyXGKDEBZCWZUQJT-UHFFFAOYSA-N
XLogP3.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
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-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11912613
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100947460
2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 162701201
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3882177
pyridin-2-ylmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101246147
2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023936
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124933514
2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 67291620
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11925037
(4-phenylphenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21359240

Frequently Asked Questions

What is the IUPAC name of [2-(dibenzylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-(dibenzylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 23740509) is [2-(dibenzylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-(dibenzylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-(dibenzylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)C1CC2C=CC1C2.
What is the InChIKey of [2-(dibenzylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is XGKDEBZCWZUQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c26-23(17-28-24(27)22-14-20-11-12-21(22)13-20)25(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-12,20-22H,13-17H2.
What are the key properties of [2-(dibenzylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-(dibenzylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 23740509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).