tert-butyl 3-propanoyl-6-azabicyclo[3.1.1]heptane-6-carboxylate

C14H23NO3 — CID 145147350

IUPACtert-butyl 3-propanoyl-6-azabicyclo[3.1.1]heptane-6-carboxylate
SMILESCCC(=O)C1CC2CC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-5-12(16)9-6-10-8-11(7-9)15(10)13(17)18-14(2,3)4/h9-11H,5-8H2,1-4H3
InChIKeyMABDKGSVAJHKDZ-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.75
Rot. Bonds2

About tert-butyl 3-propanoyl-6-azabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-propanoyl-6-azabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 145147350) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl 3-propanoyl-6-azabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-propanoyl-6-azabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID145147350
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl 3-propanoyl-6-azabicyclo[3.1.1]heptane-6-carboxylate
SMILESCCC(=O)C1CC2CC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-5-12(16)9-6-10-8-11(7-9)15(10)13(17)18-14(2,3)4/h9-11H,5-8H2,1-4H3
InChIKeyMABDKGSVAJHKDZ-UHFFFAOYSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 146049240
Tert-butyl 5-oxo-1-azaspiro[5.5]undecane-1-carboxylate
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Tert-butyl 8-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate
CID 102452240
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methyl (1R,5R)-6-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate
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tert-butyl (2S)-2-methyl-2-[(1S)-3-oxocyclohexyl]piperidine-1-carboxylate
CID 134905510
tert-butyl (2S)-2-methyl-2-[(1R)-3-oxocyclohexyl]piperidine-1-carboxylate
CID 134905511

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-propanoyl-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-propanoyl-6-azabicyclo[3.1.1]heptane-6-carboxylate (CID 145147350) is tert-butyl 3-propanoyl-6-azabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-propanoyl-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-propanoyl-6-azabicyclo[3.1.1]heptane-6-carboxylate is CCC(=O)C1CC2CC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-propanoyl-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is MABDKGSVAJHKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-12(16)9-6-10-8-11(7-9)15(10)13(17)18-14(2,3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-propanoyl-6-azabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-propanoyl-6-azabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-propanoyl-6-azabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 145147350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).