ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate

C18H22N2O6S — CID 41281827

IUPACethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@@H]2SC[C@@H](C(=O)OCC)NC2=O)cc1
InChIInChI=1S/C18H22N2O6S/c1-3-25-17(23)11-5-7-12(8-6-11)19-15(21)9-14-16(22)20-13(10-27-14)18(24)26-4-2/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,19,21)(H,20,22)/t13-,14-/m0/s1
InChIKeyOPXLLTLFXUKCRW-KBPBESRZSA-N
MW394.45 g/mol
LogP1.36
Rot. Bonds7

About ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate

ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (PubChem CID 41281827) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
PubChem CID41281827
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Nameethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@@H]2SC[C@@H](C(=O)OCC)NC2=O)cc1
InChIInChI=1S/C18H22N2O6S/c1-3-25-17(23)11-5-7-12(8-6-11)19-15(21)9-14-16(22)20-13(10-27-14)18(24)26-4-2/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,19,21)(H,20,22)/t13-,14-/m0/s1
InChIKeyOPXLLTLFXUKCRW-KBPBESRZSA-N
XLogP1.36
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate with MolForge

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Related Compounds

ethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475292
ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475275
ethyl (3S,6S)-6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 40557757
ethyl (3R,6R)-6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 40557721
ethyl (3S,6R)-6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281831
ethyl (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281835
ethyl (3S,6R)-6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41286986
ethyl (3S,6S)-6-[2-(3-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281841
ethyl 6-[2-(2,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 17190509
ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 1247940
ethyl (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41002398
ethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475439

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The IUPAC name of ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (CID 41281827) is ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The canonical SMILES for ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC[C@@H](C(=O)OCC)NC2=O)cc1.
What is the InChIKey of ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The InChIKey is OPXLLTLFXUKCRW-KBPBESRZSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-3-25-17(23)11-5-7-12(8-6-11)19-15(21)9-14-16(22)20-13(10-27-14)18(24)26-4-2/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,19,21)(H,20,22)/t13-,14-/m0/s1.
What are the key properties of ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is sourced from PubChem (CID 41281827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).