benzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C21H27NO2 — CID 171972186

IUPACbenzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESC=CCCCCC1=CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C21H27NO2/c1-2-3-4-6-11-18-14-19-12-13-20(15-18)22(19)21(23)24-16-17-9-7-5-8-10-17/h2,5,7-10,14,19-20H,1,3-4,6,11-13,15-16H2
InChIKeyIYKITZNNFWKNTM-UHFFFAOYSA-N
MW325.45 g/mol
LogP5.23
Rot. Bonds7

About benzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171972186) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is benzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171972186
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Namebenzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESC=CCCCCC1=CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C21H27NO2/c1-2-3-4-6-11-18-14-19-12-13-20(15-18)22(19)21(23)24-16-17-9-7-5-8-10-17/h2,5,7-10,14,19-20H,1,3-4,6,11-13,15-16H2
InChIKeyIYKITZNNFWKNTM-UHFFFAOYSA-N
XLogP5.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968180
benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970550
benzyl 3-(2-cyanoethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973603
9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965575
benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972181
benzyl 3-[(2,6-difluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969233
benzyl 3-[2-(dimethylamino)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972294
benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972594
benzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971456
benzyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968257
benzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970272
benzyl 3-but-2-en-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973516

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171972186) is benzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is C=CCCCCC1=CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is IYKITZNNFWKNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-2-3-4-6-11-18-14-19-12-13-20(15-18)22(19)21(23)24-16-17-9-7-5-8-10-17/h2,5,7-10,14,19-20H,1,3-4,6,11-13,15-16H2.
What are the key properties of benzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171972186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).