butyl 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C17H29NO2 — CID 142667199

IUPACbutyl 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCCCCC1=CC2CCC(C1)N2C(=O)OCCCC
InChIInChI=1S/C17H29NO2/c1-3-5-7-8-14-12-15-9-10-16(13-14)18(15)17(19)20-11-6-4-2/h12,15-16H,3-11,13H2,1-2H3
InChIKeyBJONLDTZYNBCKS-UHFFFAOYSA-N
MW279.42 g/mol
LogP4.67
Rot. Bonds7

About butyl 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

butyl 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 142667199) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is butyl 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebutyl 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID142667199
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Namebutyl 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCCCCC1=CC2CCC(C1)N2C(=O)OCCCC
InChIInChI=1S/C17H29NO2/c1-3-5-7-8-14-12-15-9-10-16(13-14)18(15)17(19)20-11-6-4-2/h12,15-16H,3-11,13H2,1-2H3
InChIKeyBJONLDTZYNBCKS-UHFFFAOYSA-N
XLogP4.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.67
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

Ethyl 8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 556818
Tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 118008373
2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate
CID 130357112
2-fluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate
CID 138552885
Ethane;2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 145332357
Ethyl 7-hexyl-9-azabicyclo[4.2.1]nona-2,4,7-triene-9-carboxylate
CID 156904929
Tert-butyl 2-ethenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 72785032
tert-butyl 2-[(E)-oct-1-enyl]pyrrolidine-1-carboxylate
CID 138975109
Tert-butyl 2-(cyclohexylidenemethyl)pyrrolidine-1-carboxylate
CID 164686762
2,2,2-Trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 145332358
Tert-butyl 3-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973121
Tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973122

Frequently Asked Questions

What is the IUPAC name of butyl 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of butyl 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 142667199) is butyl 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for butyl 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for butyl 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CCCCCC1=CC2CCC(C1)N2C(=O)OCCCC.
What is the InChIKey of butyl 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is BJONLDTZYNBCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-3-5-7-8-14-12-15-9-10-16(13-14)18(15)17(19)20-11-6-4-2/h12,15-16H,3-11,13H2,1-2H3.
What are the key properties of butyl 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
butyl 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 279.42 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 142667199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).