(3S,4S)-1-(4-ethoxy-4-oxobutyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

C12H21NO6S — CID 122104089

IUPAC(3S,4S)-1-(4-ethoxy-4-oxobutyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCCOC(=O)CCCS(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C12H21NO6S/c1-3-19-11(14)5-4-6-20(17,18)13-7-9(2)10(8-13)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)/t9-,10-/m1/s1
InChIKeyFUUKUIWCCSJIJN-NXEZZACHSA-N
MW307.37 g/mol
LogP0.31
Rot. Bonds7

About (3S,4S)-1-(4-ethoxy-4-oxobutyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-ethoxy-4-oxobutyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122104089) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is (3S,4S)-1-(4-ethoxy-4-oxobutyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-ethoxy-4-oxobutyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122104089
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name(3S,4S)-1-(4-ethoxy-4-oxobutyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCCOC(=O)CCCS(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C12H21NO6S/c1-3-19-11(14)5-4-6-20(17,18)13-7-9(2)10(8-13)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)/t9-,10-/m1/s1
InChIKeyFUUKUIWCCSJIJN-NXEZZACHSA-N
XLogP0.31
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-4-methyl-1-pentylsulfonylpyrrolidine-3-carboxylic acid
CID 122103892
1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63719633
7-(4-ethoxy-4-oxobutyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072261
(3S,4S)-1-(2-cyclohexylethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122103662
ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate
CID 81308490
4-ethoxy-4-oxobutane-1-sulfonic acid
CID 87764562
ethyl 4-sulfamoylbutanoate
CID 61374945
4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
CID 43104083
methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate
CID 61460356
(3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103676
methyl 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate
CID 83058106
(3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103747

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-ethoxy-4-oxobutyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-ethoxy-4-oxobutyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 122104089) is (3S,4S)-1-(4-ethoxy-4-oxobutyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-ethoxy-4-oxobutyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-ethoxy-4-oxobutyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is CCOC(=O)CCCS(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(4-ethoxy-4-oxobutyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FUUKUIWCCSJIJN-NXEZZACHSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-3-19-11(14)5-4-6-20(17,18)13-7-9(2)10(8-13)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(4-ethoxy-4-oxobutyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-ethoxy-4-oxobutyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 0.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-ethoxy-4-oxobutyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122104089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).