tert-butyl 3-(2-methylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C18H29NO3 — CID 171938270

IUPACtert-butyl 3-(2-methylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC=C(C)C(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO3/c1-6-12(2)16(20)13-10-14-8-7-9-15(11-13)19(14)17(21)22-18(3,4)5/h6,13-15H,7-11H2,1-5H3
InChIKeyRFRUTKOGTLVHSV-UHFFFAOYSA-N
MW307.43 g/mol
LogP4.09
Rot. Bonds2

About tert-butyl 3-(2-methylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-(2-methylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171938270) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is tert-butyl 3-(2-methylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171938270
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nametert-butyl 3-(2-methylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC=C(C)C(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO3/c1-6-12(2)16(20)13-10-14-8-7-9-15(11-13)19(14)17(21)22-18(3,4)5/h6,13-15H,7-11H2,1-5H3
InChIKeyRFRUTKOGTLVHSV-UHFFFAOYSA-N
XLogP4.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.09
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

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 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
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl 3-(3-methylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938293
tert-butyl 3-(cyclopropanecarbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939001
tert-butyl 3-(3-cyclohexylpropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944787
tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951229

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(2-methylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171938270) is tert-butyl 3-(2-methylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC=C(C)C(=O)C1CC2CCCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-methylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is RFRUTKOGTLVHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-6-12(2)16(20)13-10-14-8-7-9-15(11-13)19(14)17(21)22-18(3,4)5/h6,13-15H,7-11H2,1-5H3.
What are the key properties of tert-butyl 3-(2-methylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(2-methylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 307.43 g/mol, XLogP of 4.09, 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-methylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171938270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).