methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[(1R,2R)-2-thiophen-2-ylcyclopropyl]ethylideneamino]oxymethyl]phenyl]acetate

C20H22N2O4S — CID 87959179

IUPACmethyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[(1R,2R)-2-thiophen-2-ylcyclopropyl]ethylideneamino]oxymethyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)[C@@H]1C[C@H]1c1cccs1
InChIInChI=1S/C20H22N2O4S/c1-13(16-11-17(16)18-9-6-10-27-18)21-26-12-14-7-4-5-8-15(14)19(22-25-3)20(23)24-2/h4-10,16-17H,11-12H2,1-3H3/b21-13+,22-19+/t16-,17+/m0/s1
InChIKeyBKUJUAOHVOOLKI-CCSALUPVSA-N
MW386.47 g/mol
LogP3.97
Rot. Bonds8

About methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[(1R,2R)-2-thiophen-2-ylcyclopropyl]ethylideneamino]oxymethyl]phenyl]acetate

methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[(1R,2R)-2-thiophen-2-ylcyclopropyl]ethylideneamino]oxymethyl]phenyl]acetate (PubChem CID 87959179) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[(1R,2R)-2-thiophen-2-ylcyclopropyl]ethylideneamino]oxymethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[(1R,2R)-2-thiophen-2-ylcyclopropyl]ethylideneamino]oxymethyl]phenyl]acetate
PubChem CID87959179
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Namemethyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[(1R,2R)-2-thiophen-2-ylcyclopropyl]ethylideneamino]oxymethyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)[C@@H]1C[C@H]1c1cccs1
InChIInChI=1S/C20H22N2O4S/c1-13(16-11-17(16)18-9-6-10-27-18)21-26-12-14-7-4-5-8-15(14)19(22-25-3)20(23)24-2/h4-10,16-17H,11-12H2,1-3H3/b21-13+,22-19+/t16-,17+/m0/s1
InChIKeyBKUJUAOHVOOLKI-CCSALUPVSA-N
XLogP3.97
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[(1R,2R)-2-thiophen-2-ylcyclopropyl]ethylideneamino]oxymethyl]phenyl]acetate?
The IUPAC name of methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[(1R,2R)-2-thiophen-2-ylcyclopropyl]ethylideneamino]oxymethyl]phenyl]acetate (CID 87959179) is methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[(1R,2R)-2-thiophen-2-ylcyclopropyl]ethylideneamino]oxymethyl]phenyl]acetate.
What is the SMILES notation for methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[(1R,2R)-2-thiophen-2-ylcyclopropyl]ethylideneamino]oxymethyl]phenyl]acetate?
The canonical SMILES for methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[(1R,2R)-2-thiophen-2-ylcyclopropyl]ethylideneamino]oxymethyl]phenyl]acetate is CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)[C@@H]1C[C@H]1c1cccs1.
What is the InChIKey of methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[(1R,2R)-2-thiophen-2-ylcyclopropyl]ethylideneamino]oxymethyl]phenyl]acetate?
The InChIKey is BKUJUAOHVOOLKI-CCSALUPVSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13(16-11-17(16)18-9-6-10-27-18)21-26-12-14-7-4-5-8-15(14)19(22-25-3)20(23)24-2/h4-10,16-17H,11-12H2,1-3H3/b21-13+,22-19+/t16-,17+/m0/s1.
What are the key properties of methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[(1R,2R)-2-thiophen-2-ylcyclopropyl]ethylideneamino]oxymethyl]phenyl]acetate?
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[(1R,2R)-2-thiophen-2-ylcyclopropyl]ethylideneamino]oxymethyl]phenyl]acetate has a molecular weight of 386.47 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[(1R,2R)-2-thiophen-2-ylcyclopropyl]ethylideneamino]oxymethyl]phenyl]acetate is sourced from PubChem (CID 87959179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).