ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-propylsulfanylethyl)pyrrolidine-3-carboxylate

C26H33NO5S — CID 10648093

IUPACethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-propylsulfanylethyl)pyrrolidine-3-carboxylate
SMILESCCCSCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)OCC)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H33NO5S/c1-4-13-33-14-12-27-16-21(19-8-11-22-23(15-19)32-17-31-22)24(26(28)30-5-2)25(27)18-6-9-20(29-3)10-7-18/h6-11,15,21,24-25H,4-5,12-14,16-17H2,1-3H3/t21-,24-,25+/m0/s1
InChIKeyYWDVHGQDSBMZPC-GVXSCFBNSA-N
MW471.62 g/mol
LogP4.89
Rot. Bonds10

About ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-propylsulfanylethyl)pyrrolidine-3-carboxylate

ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-propylsulfanylethyl)pyrrolidine-3-carboxylate (PubChem CID 10648093) has the molecular formula C26H33NO5S and a molecular weight of 471.62 g/mol. Its IUPAC name is ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-propylsulfanylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-propylsulfanylethyl)pyrrolidine-3-carboxylate
PubChem CID10648093
Molecular FormulaC26H33NO5S
Molecular Weight471.62 g/mol
Exact Mass471.21
IUPAC Nameethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-propylsulfanylethyl)pyrrolidine-3-carboxylate
SMILESCCCSCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)OCC)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H33NO5S/c1-4-13-33-14-12-27-16-21(19-8-11-22-23(15-19)32-17-31-22)24(26(28)30-5-2)25(27)18-6-9-20(29-3)10-7-18/h6-11,15,21,24-25H,4-5,12-14,16-17H2,1-3H3/t21-,24-,25+/m0/s1
InChIKeyYWDVHGQDSBMZPC-GVXSCFBNSA-N
XLogP4.89
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2-ethylsulfanylethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10790031
ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
CID 142120457
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylate
CID 10769696
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylate
CID 10766633
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-N-methylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10603185
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(cyclopentylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10815062
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10841692
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(N-butylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10698066
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10744783
1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322850
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethoxycarbonyl(propyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54495129
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10579075

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-propylsulfanylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-propylsulfanylethyl)pyrrolidine-3-carboxylate (CID 10648093) is ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-propylsulfanylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-propylsulfanylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-propylsulfanylethyl)pyrrolidine-3-carboxylate is CCCSCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)OCC)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-propylsulfanylethyl)pyrrolidine-3-carboxylate?
The InChIKey is YWDVHGQDSBMZPC-GVXSCFBNSA-N. The full InChI is InChI=1S/C26H33NO5S/c1-4-13-33-14-12-27-16-21(19-8-11-22-23(15-19)32-17-31-22)24(26(28)30-5-2)25(27)18-6-9-20(29-3)10-7-18/h6-11,15,21,24-25H,4-5,12-14,16-17H2,1-3H3/t21-,24-,25+/m0/s1.
What are the key properties of ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-propylsulfanylethyl)pyrrolidine-3-carboxylate?
ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-propylsulfanylethyl)pyrrolidine-3-carboxylate has a molecular weight of 471.62 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-propylsulfanylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 10648093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).