ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate

C17H23NO5S2 — CID 24859643

IUPACethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate
SMILESCCOC(=O)CCSC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO5S2/c1-3-23-16(19)10-12-24-17(20)15-5-4-11-18(15)25(21,22)14-8-6-13(2)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3/t15-/m0/s1
InChIKeyMLFODWKXXGHJHV-HNNXBMFYSA-N
MW385.51 g/mol
LogP2.36
Rot. Bonds7

About ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate

ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate (PubChem CID 24859643) has the molecular formula C17H23NO5S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate
PubChem CID24859643
Molecular FormulaC17H23NO5S2
Molecular Weight385.51 g/mol
Exact Mass385.10
IUPAC Nameethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate
SMILESCCOC(=O)CCSC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO5S2/c1-3-23-16(19)10-12-24-17(20)15-5-4-11-18(15)25(21,22)14-8-6-13(2)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3/t15-/m0/s1
InChIKeyMLFODWKXXGHJHV-HNNXBMFYSA-N
XLogP2.36
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
S-[3-(4-methoxyphenyl)propyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carbothioate
CID 54041098
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
N,N-diethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 15318368
ethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate
CID 9087133
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate
CID 140981307
[1-(4-ethoxyphenyl)sulfonylpyrrolidin-2-yl]-(4-methylphenyl)methanone
CID 110395047
ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate
CID 7286192
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55306032
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55925574
ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 10817369

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate (CID 24859643) is ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate is CCOC(=O)CCSC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate?
The InChIKey is MLFODWKXXGHJHV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO5S2/c1-3-23-16(19)10-12-24-17(20)15-5-4-11-18(15)25(21,22)14-8-6-13(2)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3/t15-/m0/s1.
What are the key properties of ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate?
ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate has a molecular weight of 385.51 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate is sourced from PubChem (CID 24859643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).