tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H35NO3 — CID 171950084

IUPACtert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCCCCC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO3/c1-5-6-7-8-9-10-18(22)15-13-16-11-12-17(14-15)21(16)19(23)24-20(2,3)4/h15-17H,5-14H2,1-4H3
InChIKeyDFDMBAJTMWPSIU-UHFFFAOYSA-N
MW337.50 g/mol
LogP5.09
Rot. Bonds7

About tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171950084) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171950084
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Nametert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCCCCC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO3/c1-5-6-7-8-9-10-18(22)15-13-16-11-12-17(14-15)21(16)19(23)24-20(2,3)4/h15-17H,5-14H2,1-4H3
InChIKeyDFDMBAJTMWPSIU-UHFFFAOYSA-N
XLogP5.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941694
tert-butyl 3-(5-methylhexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937893
tert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937830
tert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946046
tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938953
tert-butyl 3-hex-5-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938656
tert-butyl 3-(3-cyclohexylpropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944787
tert-butyl 3-hex-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938548
tert-butyl 3-(5-methylhex-4-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937929
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950169
tert-butyl 3-(cyclopropanecarbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939001

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171950084) is tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate is CCCCCCCC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DFDMBAJTMWPSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO3/c1-5-6-7-8-9-10-18(22)15-13-16-11-12-17(14-15)21(16)19(23)24-20(2,3)4/h15-17H,5-14H2,1-4H3.
What are the key properties of tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 337.50 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171950084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).