(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-butylsulfonyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C23H27NO7S — CID 10623888

IUPAC(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-butylsulfonyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCS(=O)(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H27NO7S/c1-3-4-11-32(27,28)24-13-18(16-7-10-19-20(12-16)31-14-30-19)21(23(25)26)22(24)15-5-8-17(29-2)9-6-15/h5-10,12,18,21-22H,3-4,11,13-14H2,1-2H3,(H,25,26)/t18-,21-,22+/m0/s1
InChIKeyGSUGMORXDICRBA-YUXAGFNASA-N
MW461.54 g/mol
LogP3.40
Rot. Bonds8

About (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-butylsulfonyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-butylsulfonyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10623888) has the molecular formula C23H27NO7S and a molecular weight of 461.54 g/mol. Its IUPAC name is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-butylsulfonyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-butylsulfonyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID10623888
Molecular FormulaC23H27NO7S
Molecular Weight461.54 g/mol
Exact Mass461.15
IUPAC Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-butylsulfonyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCS(=O)(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H27NO7S/c1-3-4-11-32(27,28)24-13-18(16-7-10-19-20(12-16)31-14-30-19)21(23(25)26)22(24)15-5-8-17(29-2)9-6-15/h5-10,12,18,21-22H,3-4,11,13-14H2,1-2H3,(H,25,26)/t18-,21-,22+/m0/s1
InChIKeyGSUGMORXDICRBA-YUXAGFNASA-N
XLogP3.40
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(pentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 10184472
(2S,3S)-2-(1,3-benzodioxol-5-yl)-1-(2-butoxyethyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70086189
4-(1,3-benzodioxol-5-yl)-1-[2-(dipropylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322792
1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322850
4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322548
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpentylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 100950170
1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 11497154
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[3-(dipropylamino)-3-oxopropyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 11799440
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22872145
(2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54060784
[(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propylsulfonyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate
CID 70104886

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-butylsulfonyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-butylsulfonyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 10623888) is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-butylsulfonyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-butylsulfonyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-butylsulfonyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCCS(=O)(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-butylsulfonyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GSUGMORXDICRBA-YUXAGFNASA-N. The full InChI is InChI=1S/C23H27NO7S/c1-3-4-11-32(27,28)24-13-18(16-7-10-19-20(12-16)31-14-30-19)21(23(25)26)22(24)15-5-8-17(29-2)9-6-15/h5-10,12,18,21-22H,3-4,11,13-14H2,1-2H3,(H,25,26)/t18-,21-,22+/m0/s1.
What are the key properties of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-butylsulfonyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-butylsulfonyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 461.54 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-butylsulfonyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10623888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).