methyl 8-methyl-3-propanoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate

C13H21NO4 — CID 557710

IUPACmethyl 8-methyl-3-propanoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC(=O)OC1CC2CCC(C1C(=O)OC)N2C
InChIInChI=1S/C13H21NO4/c1-4-11(15)18-10-7-8-5-6-9(14(8)2)12(10)13(16)17-3/h8-10,12H,4-7H2,1-3H3
InChIKeyUXYJUSKBVTXLNE-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.96
Rot. Bonds3

About methyl 8-methyl-3-propanoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 8-methyl-3-propanoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 557710) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl 8-methyl-3-propanoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-methyl-3-propanoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID557710
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl 8-methyl-3-propanoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC(=O)OC1CC2CCC(C1C(=O)OC)N2C
InChIInChI=1S/C13H21NO4/c1-4-11(15)18-10-7-8-5-6-9(14(8)2)12(10)13(16)17-3/h8-10,12H,4-7H2,1-3H3
InChIKeyUXYJUSKBVTXLNE-UHFFFAOYSA-N
XLogP0.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-3-propanoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 8-methyl-3-propanoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 557710) is methyl 8-methyl-3-propanoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 8-methyl-3-propanoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 8-methyl-3-propanoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate is CCC(=O)OC1CC2CCC(C1C(=O)OC)N2C.
What is the InChIKey of methyl 8-methyl-3-propanoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is UXYJUSKBVTXLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-4-11(15)18-10-7-8-5-6-9(14(8)2)12(10)13(16)17-3/h8-10,12H,4-7H2,1-3H3.
What are the key properties of methyl 8-methyl-3-propanoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 8-methyl-3-propanoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methyl-3-propanoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 557710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).