ethyl (3R)-1-[2-methoxy-5-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylpiperidine-3-carboxylate

C19H26N2O8S2 — CID 51690817

IUPACethyl (3R)-1-[2-methoxy-5-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)C1
InChIInChI=1S/C19H26N2O8S2/c1-4-29-19(23)14-6-5-9-20(11-14)31(26,27)17-10-15(7-8-16(17)28-3)21-18(22)13(2)12-30(21,24)25/h7-8,10,13-14H,4-6,9,11-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyZVCANDLVYKPRDX-ZIAGYGMSSA-N
MW474.56 g/mol
LogP0.97
Rot. Bonds6

About ethyl (3R)-1-[2-methoxy-5-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylpiperidine-3-carboxylate

ethyl (3R)-1-[2-methoxy-5-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 51690817) has the molecular formula C19H26N2O8S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is ethyl (3R)-1-[2-methoxy-5-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-methoxy-5-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID51690817
Molecular FormulaC19H26N2O8S2
Molecular Weight474.56 g/mol
Exact Mass474.11
IUPAC Nameethyl (3R)-1-[2-methoxy-5-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)C1
InChIInChI=1S/C19H26N2O8S2/c1-4-29-19(23)14-6-5-9-20(11-14)31(26,27)17-10-15(7-8-16(17)28-3)21-18(22)13(2)12-30(21,24)25/h7-8,10,13-14H,4-6,9,11-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyZVCANDLVYKPRDX-ZIAGYGMSSA-N
XLogP0.97
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

CID 4791976
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CID 4797241
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CID 3415783
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CID 4017854
CID 4017854
CID 25439379
CID 25439379
CID 24220918
CID 24220918
CID 17595391
CID 17595391
CID 17597963
CID 17597963
CID 17598786
CID 17598786
CID 17596986
CID 17596986
CID 17597868
CID 17597868
CID 25845976
CID 25845976

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-methoxy-5-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-methoxy-5-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylpiperidine-3-carboxylate (CID 51690817) is ethyl (3R)-1-[2-methoxy-5-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-methoxy-5-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-methoxy-5-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)C1.
What is the InChIKey of ethyl (3R)-1-[2-methoxy-5-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is ZVCANDLVYKPRDX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H26N2O8S2/c1-4-29-19(23)14-6-5-9-20(11-14)31(26,27)17-10-15(7-8-16(17)28-3)21-18(22)13(2)12-30(21,24)25/h7-8,10,13-14H,4-6,9,11-12H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-methoxy-5-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylpiperidine-3-carboxylate?
ethyl (3R)-1-[2-methoxy-5-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-methoxy-5-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 51690817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).