tert-butyl 3-(2-methylprop-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C16H25NO3 — CID 171938907

IUPACtert-butyl 3-(2-methylprop-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(C)C(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO3/c1-10(2)14(18)11-8-12-6-7-13(9-11)17(12)15(19)20-16(3,4)5/h11-13H,1,6-9H2,2-5H3
InChIKeyHSWUGOKRNCZPPF-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl 3-(2-methylprop-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(2-methylprop-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171938907) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl 3-(2-methylprop-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methylprop-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171938907
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl 3-(2-methylprop-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(C)C(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO3/c1-10(2)14(18)11-8-12-6-7-13(9-11)17(12)15(19)20-16(3,4)5/h11-13H,1,6-9H2,2-5H3
InChIKeyHSWUGOKRNCZPPF-UHFFFAOYSA-N
XLogP3.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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-(2-methylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938270
tert-butyl 3-(dimethylcarbamoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118450572
tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938953
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 121229883
tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158704301
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl 3-(2,3,4,5,6-pentafluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949736
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methylprop-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(2-methylprop-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171938907) is tert-butyl 3-(2-methylprop-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methylprop-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methylprop-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is C=C(C)C(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-methylprop-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HSWUGOKRNCZPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-10(2)14(18)11-8-12-6-7-13(9-11)17(12)15(19)20-16(3,4)5/h11-13H,1,6-9H2,2-5H3.
What are the key properties of tert-butyl 3-(2-methylprop-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(2-methylprop-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methylprop-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171938907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).