methyl 4-(2-benzyl-2-azabicyclo[2.2.1]hept-4-en-5-yl)benzoate

C21H21NO2 — CID 70897394

IUPACmethyl 4-(2-benzyl-2-azabicyclo[2.2.1]hept-4-en-5-yl)benzoate
SMILESCOC(=O)c1ccc(C2=C3CC(C2)N(Cc2ccccc2)C3)cc1
InChIInChI=1S/C21H21NO2/c1-24-21(23)17-9-7-16(8-10-17)20-12-19-11-18(20)14-22(19)13-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3
InChIKeyKDLSPLWLEWCBFR-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.90
Rot. Bonds4

About methyl 4-(2-benzyl-2-azabicyclo[2.2.1]hept-4-en-5-yl)benzoate

methyl 4-(2-benzyl-2-azabicyclo[2.2.1]hept-4-en-5-yl)benzoate (PubChem CID 70897394) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 4-(2-benzyl-2-azabicyclo[2.2.1]hept-4-en-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-benzyl-2-azabicyclo[2.2.1]hept-4-en-5-yl)benzoate
PubChem CID70897394
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Namemethyl 4-(2-benzyl-2-azabicyclo[2.2.1]hept-4-en-5-yl)benzoate
SMILESCOC(=O)c1ccc(C2=C3CC(C2)N(Cc2ccccc2)C3)cc1
InChIInChI=1S/C21H21NO2/c1-24-21(23)17-9-7-16(8-10-17)20-12-19-11-18(20)14-22(19)13-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3
InChIKeyKDLSPLWLEWCBFR-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-benzyl-2-azabicyclo[2.2.1]hept-4-en-5-yl)benzoate?
The IUPAC name of methyl 4-(2-benzyl-2-azabicyclo[2.2.1]hept-4-en-5-yl)benzoate (CID 70897394) is methyl 4-(2-benzyl-2-azabicyclo[2.2.1]hept-4-en-5-yl)benzoate.
What is the SMILES notation for methyl 4-(2-benzyl-2-azabicyclo[2.2.1]hept-4-en-5-yl)benzoate?
The canonical SMILES for methyl 4-(2-benzyl-2-azabicyclo[2.2.1]hept-4-en-5-yl)benzoate is COC(=O)c1ccc(C2=C3CC(C2)N(Cc2ccccc2)C3)cc1.
What is the InChIKey of methyl 4-(2-benzyl-2-azabicyclo[2.2.1]hept-4-en-5-yl)benzoate?
The InChIKey is KDLSPLWLEWCBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-24-21(23)17-9-7-16(8-10-17)20-12-19-11-18(20)14-22(19)13-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3.
What are the key properties of methyl 4-(2-benzyl-2-azabicyclo[2.2.1]hept-4-en-5-yl)benzoate?
methyl 4-(2-benzyl-2-azabicyclo[2.2.1]hept-4-en-5-yl)benzoate has a molecular weight of 319.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-benzyl-2-azabicyclo[2.2.1]hept-4-en-5-yl)benzoate is sourced from PubChem (CID 70897394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).