tert-butyl 3-hex-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H27NO3 — CID 171938548

IUPACtert-butyl 3-hex-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCC#CCC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO3/c1-5-6-7-8-16(20)13-11-14-9-10-15(12-13)19(14)17(21)22-18(2,3)4/h13-15H,5,8-12H2,1-4H3
InChIKeyZJBUQGIPUQZULK-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.54
Rot. Bonds2

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

tert-butyl 3-hex-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171938548) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 3-hex-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hex-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171938548
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl 3-hex-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCC#CCC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO3/c1-5-6-7-8-16(20)13-11-14-9-10-15(12-13)19(14)17(21)22-18(2,3)4/h13-15H,5,8-12H2,1-4H3
InChIKeyZJBUQGIPUQZULK-UHFFFAOYSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938953
tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950084
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl 3-(cyclopropanecarbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939001
tert-butyl 3-(5-methylhexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937893
tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941694
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561
tert-butyl 3-(3-methylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938293
tert-butyl 3-(dimethylcarbamoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118450572
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl 3-(3-cyclohexylpropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944787
tert-butyl 3-[(3-ethoxycyclobutyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103921567

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hex-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hex-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171938548) is tert-butyl 3-hex-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hex-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hex-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate is CCC#CCC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hex-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZJBUQGIPUQZULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-5-6-7-8-16(20)13-11-14-9-10-15(12-13)19(14)17(21)22-18(2,3)4/h13-15H,5,8-12H2,1-4H3.
What are the key properties of tert-butyl 3-hex-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hex-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hex-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171938548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).