benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C21H29NO2 — CID 171972181

IUPACbenzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCC(CC)CC1=CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO2/c1-3-16(4-2)12-18-13-19-10-11-20(14-18)22(19)21(23)24-15-17-8-6-5-7-9-17/h5-9,13,16,19-20H,3-4,10-12,14-15H2,1-2H3
InChIKeyUNIQBDZLUPBNQX-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.31
Rot. Bonds6

About benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171972181) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171972181
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Namebenzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCC(CC)CC1=CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO2/c1-3-16(4-2)12-18-13-19-10-11-20(14-18)22(19)21(23)24-15-17-8-6-5-7-9-17/h5-9,13,16,19-20H,3-4,10-12,14-15H2,1-2H3
InChIKeyUNIQBDZLUPBNQX-UHFFFAOYSA-N
XLogP5.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970598
benzyl 3-(2-cyanoethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973603
benzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971456
benzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970272
benzyl 3-[(2,6-difluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969233
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-[(3-fluoro-5-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968108
benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969768
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
benzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972186
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-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171972181) is benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CCC(CC)CC1=CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is UNIQBDZLUPBNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-3-16(4-2)12-18-13-19-10-11-20(14-18)22(19)21(23)24-15-17-8-6-5-7-9-17/h5-9,13,16,19-20H,3-4,10-12,14-15H2,1-2H3.
What are the key properties of benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171972181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).