benzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C23H29NO2 — CID 171970272

IUPACbenzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCCCCC#CCC1=CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H29NO2/c1-2-3-4-5-6-8-13-20-16-21-14-15-22(17-20)24(21)23(25)26-18-19-11-9-7-10-12-19/h7,9-12,16,21-22H,2-5,13-15,17-18H2,1H3
InChIKeyNWPDHONHSWSKNP-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.46
Rot. Bonds6

About benzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171970272) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is benzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171970272
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Namebenzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCCCCC#CCC1=CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H29NO2/c1-2-3-4-5-6-8-13-20-16-21-14-15-22(17-20)24(21)23(25)26-18-19-11-9-7-10-12-19/h7,9-12,16,21-22H,2-5,13-15,17-18H2,1H3
InChIKeyNWPDHONHSWSKNP-UHFFFAOYSA-N
XLogP5.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.46
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972181
benzyl 3-(2-cyanoethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973603
8-benzyl-3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene
CID 171972624
benzyl 3-non-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945364
benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968180
benzyl 3-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971456
benzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972186
benzyl 3-[(2,6-difluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969233
benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970550
benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967933
benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970598
benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972594

Frequently Asked Questions

What is the IUPAC name of benzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171970272) is benzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CCCCCC#CCC1=CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is NWPDHONHSWSKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-2-3-4-5-6-8-13-20-16-21-14-15-22(17-20)24(21)23(25)26-18-19-11-9-7-10-12-19/h7,9-12,16,21-22H,2-5,13-15,17-18H2,1H3.
What are the key properties of benzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 351.49 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171970272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).