benzyl 3-non-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C24H31NO3 — CID 171945364

IUPACbenzyl 3-non-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCCC#CCC(=O)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H31NO3/c1-2-3-4-5-6-10-13-23(26)20-16-21-14-15-22(17-20)25(21)24(27)28-18-19-11-8-7-9-12-19/h7-9,11-12,20-22H,2-5,13-18H2,1H3
InChIKeyBKGXMJKQKDPSRD-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.11
Rot. Bonds7

About benzyl 3-non-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-non-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171945364) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is benzyl 3-non-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-non-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171945364
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Namebenzyl 3-non-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCCC#CCC(=O)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H31NO3/c1-2-3-4-5-6-10-13-23(26)20-16-21-14-15-22(17-20)25(21)24(27)28-18-19-11-8-7-9-12-19/h7-9,11-12,20-22H,2-5,13-18H2,1H3
InChIKeyBKGXMJKQKDPSRD-UHFFFAOYSA-N
XLogP5.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938598
benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937944
benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948449
benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943344
benzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970272
benzyl 3-(3-methoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938189
benzyl 3-(2-cyclobutylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938793
benzyl tetradec-3-ynoate
CID 12027074
benzyl 3-(2-methylpropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938863
benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938175
benzyl 3-[2-(2,3-dimethylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947919
benzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946985

Frequently Asked Questions

What is the IUPAC name of benzyl 3-non-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-non-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171945364) is benzyl 3-non-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-non-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-non-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate is CCCCCC#CCC(=O)C1CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-non-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BKGXMJKQKDPSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-2-3-4-5-6-10-13-23(26)20-16-21-14-15-22(17-20)25(21)24(27)28-18-19-11-8-7-9-12-19/h7-9,11-12,20-22H,2-5,13-18H2,1H3.
What are the key properties of benzyl 3-non-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-non-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 381.52 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-non-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171945364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).