tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate

C14H23NO4 — CID 10683416

IUPACtert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C[C@H]1C[C@]2(C(=O)OC(C)(C)C)CC[C@H]1N2
InChIInChI=1S/C14H23NO4/c1-13(2,3)19-12(17)14-6-5-10(15-14)9(8-14)7-11(16)18-4/h9-10,15H,5-8H2,1-4H3/t9-,10+,14-/m0/s1
InChIKeyBMEUCBJTKZFGBL-RBZYPMLTSA-N
MW269.34 g/mol
LogP1.40
Rot. Bonds3

About tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate

tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 10683416) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID10683416
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C[C@H]1C[C@]2(C(=O)OC(C)(C)C)CC[C@H]1N2
InChIInChI=1S/C14H23NO4/c1-13(2,3)19-12(17)14-6-5-10(15-14)9(8-14)7-11(16)18-4/h9-10,15H,5-8H2,1-4H3/t9-,10+,14-/m0/s1
InChIKeyBMEUCBJTKZFGBL-RBZYPMLTSA-N
XLogP1.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Related Compounds

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methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate
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methyl 2-(2-azabicyclo[3.2.0]heptan-6-yl)acetate
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ditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate (CID 10683416) is tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate is COC(=O)C[C@H]1C[C@]2(C(=O)OC(C)(C)C)CC[C@H]1N2.
What is the InChIKey of tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is BMEUCBJTKZFGBL-RBZYPMLTSA-N. The full InChI is InChI=1S/C14H23NO4/c1-13(2,3)19-12(17)14-6-5-10(15-14)9(8-14)7-11(16)18-4/h9-10,15H,5-8H2,1-4H3/t9-,10+,14-/m0/s1.
What are the key properties of tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate?
tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 10683416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).