methyl (1S,2S,3Z,4R)-7-(2,2-dimethylpropanoyl)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H21NO5 — CID 101151704

IUPACmethyl (1S,2S,3Z,4R)-7-(2,2-dimethylpropanoyl)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)/C=C1\[C@H]2C=C[C@@H]([C@H]1C(=O)OC)N2C(=O)C(C)(C)C
InChIInChI=1S/C16H21NO5/c1-16(2,3)15(20)17-10-6-7-11(17)13(14(19)22-5)9(10)8-12(18)21-4/h6-8,10-11,13H,1-5H3/b9-8+/t10-,11+,13+/m1/s1
InChIKeyXUWDGPQRZZEFFF-XTXKNNMLSA-N
MW307.35 g/mol
LogP1.07
Rot. Bonds2

About methyl (1S,2S,3Z,4R)-7-(2,2-dimethylpropanoyl)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1S,2S,3Z,4R)-7-(2,2-dimethylpropanoyl)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 101151704) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (1S,2S,3Z,4R)-7-(2,2-dimethylpropanoyl)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3Z,4R)-7-(2,2-dimethylpropanoyl)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID101151704
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl (1S,2S,3Z,4R)-7-(2,2-dimethylpropanoyl)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)/C=C1\[C@H]2C=C[C@@H]([C@H]1C(=O)OC)N2C(=O)C(C)(C)C
InChIInChI=1S/C16H21NO5/c1-16(2,3)15(20)17-10-6-7-11(17)13(14(19)22-5)9(10)8-12(18)21-4/h6-8,10-11,13H,1-5H3/b9-8+/t10-,11+,13+/m1/s1
InChIKeyXUWDGPQRZZEFFF-XTXKNNMLSA-N
XLogP1.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1S,2S,3Z,4R)-7-(2,2-dimethylpropanoyl)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3Z,4R)-7-(2,2-dimethylpropanoyl)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2S,3Z,4R)-7-(2,2-dimethylpropanoyl)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 101151704) is methyl (1S,2S,3Z,4R)-7-(2,2-dimethylpropanoyl)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3Z,4R)-7-(2,2-dimethylpropanoyl)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3Z,4R)-7-(2,2-dimethylpropanoyl)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)/C=C1\[C@H]2C=C[C@@H]([C@H]1C(=O)OC)N2C(=O)C(C)(C)C.
What is the InChIKey of methyl (1S,2S,3Z,4R)-7-(2,2-dimethylpropanoyl)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is XUWDGPQRZZEFFF-XTXKNNMLSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,3)15(20)17-10-6-7-11(17)13(14(19)22-5)9(10)8-12(18)21-4/h6-8,10-11,13H,1-5H3/b9-8+/t10-,11+,13+/m1/s1.
What are the key properties of methyl (1S,2S,3Z,4R)-7-(2,2-dimethylpropanoyl)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1S,2S,3Z,4R)-7-(2,2-dimethylpropanoyl)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3Z,4R)-7-(2,2-dimethylpropanoyl)-3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 101151704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).