benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

C22H23NO2 — CID 154724836

IUPACbenzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESC[C@H](c1ccccc1)N1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H23NO2/c1-16(18-10-6-3-7-11-18)23-20-13-12-19(14-20)21(23)22(24)25-15-17-8-4-2-5-9-17/h2-13,16,19-21H,14-15H2,1H3/t16-,19+,20-,21+/m1/s1
InChIKeyBDONQSMSTJBYNI-RCOXNQKVSA-N
MW333.43 g/mol
LogP4.12
Rot. Bonds5

About benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 154724836) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID154724836
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Namebenzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESC[C@H](c1ccccc1)N1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H23NO2/c1-16(18-10-6-3-7-11-18)23-20-13-12-19(14-20)21(23)22(24)25-15-17-8-4-2-5-9-17/h2-13,16,19-21H,14-15H2,1H3/t16-,19+,20-,21+/m1/s1
InChIKeyBDONQSMSTJBYNI-RCOXNQKVSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 154724836) is benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is C[C@H](c1ccccc1)N1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is BDONQSMSTJBYNI-RCOXNQKVSA-N. The full InChI is InChI=1S/C22H23NO2/c1-16(18-10-6-3-7-11-18)23-20-13-12-19(14-20)21(23)22(24)25-15-17-8-4-2-5-9-17/h2-13,16,19-21H,14-15H2,1H3/t16-,19+,20-,21+/m1/s1.
What are the key properties of benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 154724836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).