methyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate

C24H25FN2O6S — CID 42966920

IUPACmethyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2SCC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C24H25FN2O6S/c1-32-23(30)16-10-12-27(13-11-16)22(29)14-33-24(31)19-4-2-3-5-20(19)34-15-21(28)26-18-8-6-17(25)7-9-18/h2-9,16H,10-15H2,1H3,(H,26,28)
InChIKeyKBEHBZFYOOGTOG-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.12
Rot. Bonds8

About methyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate

methyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 42966920) has the molecular formula C24H25FN2O6S and a molecular weight of 488.54 g/mol. Its IUPAC name is methyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID42966920
Molecular FormulaC24H25FN2O6S
Molecular Weight488.54 g/mol
Exact Mass488.14
IUPAC Namemethyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2SCC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C24H25FN2O6S/c1-32-23(30)16-10-12-27(13-11-16)22(29)14-33-24(31)19-4-2-3-5-20(19)34-15-21(28)26-18-8-6-17(25)7-9-18/h2-9,16H,10-15H2,1H3,(H,26,28)
InChIKeyKBEHBZFYOOGTOG-UHFFFAOYSA-N
XLogP3.12
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 18777286
ethyl 4-[2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 42984173
methyl 1-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]piperidine-4-carboxylate
CID 55327517
ethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 55306358
2-[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 17446727
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114273
[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114351
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106291
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114247
methyl 1-[2-(2-amino-3-chlorobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 17435665
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 55468619
methyl 1-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 7228482

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate (CID 42966920) is methyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)c2ccccc2SCC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is KBEHBZFYOOGTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O6S/c1-32-23(30)16-10-12-27(13-11-16)22(29)14-33-24(31)19-4-2-3-5-20(19)34-15-21(28)26-18-8-6-17(25)7-9-18/h2-9,16H,10-15H2,1H3,(H,26,28).
What are the key properties of methyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate?
methyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 488.54 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 42966920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).