[2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate

C22H24N2O6S — CID 41141563

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
SMILESCCOC(=O)NC(=O)COC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@@H]1c1cccs1
InChIInChI=1S/C22H24N2O6S/c1-3-29-22(28)23-18(25)13-30-21(27)16-10-11-19(26)24(15-8-6-14(2)7-9-15)20(16)17-5-4-12-31-17/h4-9,12,16,20H,3,10-11,13H2,1-2H3,(H,23,25,28)/t16-,20+/m1/s1
InChIKeyKNMCAUJMCFGWJL-UZLBHIALSA-N
MW444.51 g/mol
LogP3.36
Rot. Bonds6

About [2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate

[2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate (PubChem CID 41141563) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
PubChem CID41141563
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
SMILESCCOC(=O)NC(=O)COC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@@H]1c1cccs1
InChIInChI=1S/C22H24N2O6S/c1-3-29-22(28)23-18(25)13-30-21(27)16-10-11-19(26)24(15-8-6-14(2)7-9-15)20(16)17-5-4-12-31-17/h4-9,12,16,20H,3,10-11,13H2,1-2H3,(H,23,25,28)/t16-,20+/m1/s1
InChIKeyKNMCAUJMCFGWJL-UZLBHIALSA-N
XLogP3.36
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate (CID 41141563) is [2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate is CCOC(=O)NC(=O)COC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@@H]1c1cccs1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate?
The InChIKey is KNMCAUJMCFGWJL-UZLBHIALSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-3-29-22(28)23-18(25)13-30-21(27)16-10-11-19(26)24(15-8-6-14(2)7-9-15)20(16)17-5-4-12-31-17/h4-9,12,16,20H,3,10-11,13H2,1-2H3,(H,23,25,28)/t16-,20+/m1/s1.
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate?
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate is sourced from PubChem (CID 41141563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).