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

C16H23NO3 — CID 171938953

IUPACtert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC#CCC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO3/c1-5-6-14(18)11-9-12-7-8-13(10-11)17(12)15(19)20-16(2,3)4/h1,11-13H,6-10H2,2-4H3
InChIKeyYTPJFMIXMWUBHM-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.76
Rot. Bonds2

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

tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171938953) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171938953
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC#CCC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO3/c1-5-6-14(18)11-9-12-7-8-13(10-11)17(12)15(19)20-16(2,3)4/h1,11-13H,6-10H2,2-4H3
InChIKeyYTPJFMIXMWUBHM-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.76
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-hex-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938548
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950084
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-(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-(2-methylprop-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938907
tert-butyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938632
tert-butyl 3-(5-methylhex-4-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937929

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171938953) is tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate is C#CCC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YTPJFMIXMWUBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-5-6-14(18)11-9-12-7-8-13(10-11)17(12)15(19)20-16(2,3)4/h1,11-13H,6-10H2,2-4H3.
What are the key properties of tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171938953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).