tert-butyl 7-(3,3-dimethylbutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C18H31NO4 — CID 171938544

IUPACtert-butyl 7-(3,3-dimethylbutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)CC(=O)C1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO4/c1-17(2,3)9-15(20)12-7-13-10-22-11-14(8-12)19(13)16(21)23-18(4,5)6/h12-14H,7-11H2,1-6H3
InChIKeyAZCUCCGMLMDMOT-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.41
Rot. Bonds2

About tert-butyl 7-(3,3-dimethylbutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(3,3-dimethylbutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171938544) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl 7-(3,3-dimethylbutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3,3-dimethylbutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171938544
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Nametert-butyl 7-(3,3-dimethylbutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)CC(=O)C1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO4/c1-17(2,3)9-15(20)12-7-13-10-22-11-14(8-12)19(13)16(21)23-18(4,5)6/h12-14H,7-11H2,1-6H3
InChIKeyAZCUCCGMLMDMOT-UHFFFAOYSA-N
XLogP3.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3,3-dimethylbutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(3,3-dimethylbutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171938544) is tert-butyl 7-(3,3-dimethylbutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(3,3-dimethylbutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(3,3-dimethylbutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)CC(=O)C1CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-(3,3-dimethylbutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is AZCUCCGMLMDMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-17(2,3)9-15(20)12-7-13-10-22-11-14(8-12)19(13)16(21)23-18(4,5)6/h12-14H,7-11H2,1-6H3.
What are the key properties of tert-butyl 7-(3,3-dimethylbutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(3,3-dimethylbutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3,3-dimethylbutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171938544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).