ethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate

C23H30N2O6S — CID 55306358

IUPACethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)CC1
InChIInChI=1S/C23H30N2O6S/c1-2-30-22(28)17-9-13-25(14-10-17)20(26)15-31-23(29)18-7-3-4-8-19(18)32-16-21(27)24-11-5-6-12-24/h3-4,7-8,17H,2,5-6,9-16H2,1H3
InChIKeyCYIKTKFQSFHBSB-UHFFFAOYSA-N
MW462.57 g/mol
LogP2.36
Rot. Bonds8

About ethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 55306358) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is ethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID55306358
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Nameethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)CC1
InChIInChI=1S/C23H30N2O6S/c1-2-30-22(28)17-9-13-25(14-10-17)20(26)15-31-23(29)18-7-3-4-8-19(18)32-16-21(27)24-11-5-6-12-24/h3-4,7-8,17H,2,5-6,9-16H2,1H3
InChIKeyCYIKTKFQSFHBSB-UHFFFAOYSA-N
XLogP2.36
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-amino-2-oxoethyl) 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2648719
ethyl 1-[2-[2-(propan-2-ylcarbamoylamino)benzoyl]oxyacetyl]piperidine-4-carboxylate
CID 46641189
ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 9454739
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441207
[2-(cyclopentylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7209185
ethyl 1-[2-[2-(methanesulfonamido)benzoyl]oxyacetyl]piperidine-4-carboxylate
CID 7740885
ethyl 1-[2-(1-hydroxynaphthalene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 7891146
methyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 42966920
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-methoxypyridine-3-carboxylate
CID 55555560
(4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 55306418
ethyl 1-[2-(2,5-dimethylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 23990490
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2644712

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate (CID 55306358) is ethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)CC1.
What is the InChIKey of ethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is CYIKTKFQSFHBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-2-30-22(28)17-9-13-25(14-10-17)20(26)15-31-23(29)18-7-3-4-8-19(18)32-16-21(27)24-11-5-6-12-24/h3-4,7-8,17H,2,5-6,9-16H2,1H3.
What are the key properties of ethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 462.57 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 55306358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).