ethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

C22H23NO2 — CID 71210393

IUPACethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCCOC(=O)C1C2C=CC(C2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23NO2/c1-2-25-22(24)21-18-13-14-19(15-18)23(21)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14,18-21H,2,15H2,1H3
InChIKeyDNECAYUSZHPTKI-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.97
Rot. Bonds5

About ethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

ethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 71210393) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID71210393
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Nameethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCCOC(=O)C1C2C=CC(C2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23NO2/c1-2-25-22(24)21-18-13-14-19(15-18)23(21)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14,18-21H,2,15H2,1H3
InChIKeyDNECAYUSZHPTKI-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
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

ethyl (3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 153232522
ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;toluene
CID 158350812
ethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 59903357
methyl (1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 11149559
methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 11780161
(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 129406762
(3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 69134622
ethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate
CID 11373951
ethyl (2R,3R)-1-benzhydryl-3-(4-fluorophenyl)aziridine-2-carboxylate
CID 101477953
carbanide;ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;ethyl 2-oxoacetate;ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;palladium;(1R)-1-phenylethanamine
CID 169426828
ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
ethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate
CID 15552371

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of ethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 71210393) is ethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for ethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for ethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is CCOC(=O)C1C2C=CC(C2)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is DNECAYUSZHPTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-2-25-22(24)21-18-13-14-19(15-18)23(21)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14,18-21H,2,15H2,1H3.
What are the key properties of ethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
ethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 71210393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).