methyl 2-[(1S,3E,4S,5R)-6-(4-methoxyphenyl)-7-oxo-3-(tributylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-4-yl]acetate

C29H45NO4Sn — CID 177410122

IUPACmethyl 2-[(1S,3E,4S,5R)-6-(4-methoxyphenyl)-7-oxo-3-(tributylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-4-yl]acetate
SMILESCCCC[Sn](/C=C1\C[C@@H]2C(=O)N(c3ccc(OC)cc3)[C@@H]2[C@H]1CC(=O)OC)(CCCC)CCCC
InChIInChI=1S/C17H18NO4.3C4H9.Sn/c1-10-8-14-16(13(10)9-15(19)22-3)18(17(14)20)11-4-6-12(21-2)7-5-11;3*1-3-4-2;/h1,4-7,13-14,16H,8-9H2,2-3H3;3*1,3-4H2,2H3;/t13-,14-,16+;;;;/m0..../s1
InChIKeyIAESMYGDXDQZMG-GGQANCONSA-N
MW590.39 g/mol
LogP6.92
Rot. Bonds14

About methyl 2-[(1S,3E,4S,5R)-6-(4-methoxyphenyl)-7-oxo-3-(tributylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-4-yl]acetate

methyl 2-[(1S,3E,4S,5R)-6-(4-methoxyphenyl)-7-oxo-3-(tributylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-4-yl]acetate (PubChem CID 177410122) has the molecular formula C29H45NO4Sn and a molecular weight of 590.39 g/mol. Its IUPAC name is methyl 2-[(1S,3E,4S,5R)-6-(4-methoxyphenyl)-7-oxo-3-(tributylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3E,4S,5R)-6-(4-methoxyphenyl)-7-oxo-3-(tributylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-4-yl]acetate
PubChem CID177410122
Molecular FormulaC29H45NO4Sn
Molecular Weight590.39 g/mol
Exact Mass591.24
IUPAC Namemethyl 2-[(1S,3E,4S,5R)-6-(4-methoxyphenyl)-7-oxo-3-(tributylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-4-yl]acetate
SMILESCCCC[Sn](/C=C1\C[C@@H]2C(=O)N(c3ccc(OC)cc3)[C@@H]2[C@H]1CC(=O)OC)(CCCC)CCCC
InChIInChI=1S/C17H18NO4.3C4H9.Sn/c1-10-8-14-16(13(10)9-15(19)22-3)18(17(14)20)11-4-6-12(21-2)7-5-11;3*1-3-4-2;/h1,4-7,13-14,16H,8-9H2,2-3H3;3*1,3-4H2,2H3;/t13-,14-,16+;;;;/m0..../s1
InChIKeyIAESMYGDXDQZMG-GGQANCONSA-N
XLogP6.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.39
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(1S,3E,4S,5R)-6-(4-methoxyphenyl)-7-oxo-3-(tributylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3E,4S,5R)-6-(4-methoxyphenyl)-7-oxo-3-(tributylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-4-yl]acetate?
The IUPAC name of methyl 2-[(1S,3E,4S,5R)-6-(4-methoxyphenyl)-7-oxo-3-(tributylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-4-yl]acetate (CID 177410122) is methyl 2-[(1S,3E,4S,5R)-6-(4-methoxyphenyl)-7-oxo-3-(tributylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3E,4S,5R)-6-(4-methoxyphenyl)-7-oxo-3-(tributylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-4-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3E,4S,5R)-6-(4-methoxyphenyl)-7-oxo-3-(tributylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-4-yl]acetate is CCCC[Sn](/C=C1\C[C@@H]2C(=O)N(c3ccc(OC)cc3)[C@@H]2[C@H]1CC(=O)OC)(CCCC)CCCC.
What is the InChIKey of methyl 2-[(1S,3E,4S,5R)-6-(4-methoxyphenyl)-7-oxo-3-(tributylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-4-yl]acetate?
The InChIKey is IAESMYGDXDQZMG-GGQANCONSA-N. The full InChI is InChI=1S/C17H18NO4.3C4H9.Sn/c1-10-8-14-16(13(10)9-15(19)22-3)18(17(14)20)11-4-6-12(21-2)7-5-11;3*1-3-4-2;/h1,4-7,13-14,16H,8-9H2,2-3H3;3*1,3-4H2,2H3;/t13-,14-,16+;;;;/m0..../s1.
What are the key properties of methyl 2-[(1S,3E,4S,5R)-6-(4-methoxyphenyl)-7-oxo-3-(tributylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-4-yl]acetate?
methyl 2-[(1S,3E,4S,5R)-6-(4-methoxyphenyl)-7-oxo-3-(tributylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-4-yl]acetate has a molecular weight of 590.39 g/mol, XLogP of 6.92, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3E,4S,5R)-6-(4-methoxyphenyl)-7-oxo-3-(tributylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-4-yl]acetate is sourced from PubChem (CID 177410122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).