(3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

C15H19NO6S — CID 122103747

IUPAC(3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCCOC(=O)c1ccccc1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C15H19NO6S/c1-3-22-15(19)11-6-4-5-7-13(11)23(20,21)16-8-10(2)12(9-16)14(17)18/h4-7,10,12H,3,8-9H2,1-2H3,(H,17,18)/t10-,12-/m1/s1
InChIKeySFOALGDABRDIGS-ZYHUDNBSSA-N
MW341.39 g/mol
LogP1.20
Rot. Bonds5

About (3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122103747) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is (3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122103747
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name(3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCCOC(=O)c1ccccc1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C15H19NO6S/c1-3-22-15(19)11-6-4-5-7-13(11)23(20,21)16-8-10(2)12(9-16)14(17)18/h4-7,10,12H,3,8-9H2,1-2H3,(H,17,18)/t10-,12-/m1/s1
InChIKeySFOALGDABRDIGS-ZYHUDNBSSA-N
XLogP1.20
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 122068242
(3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103888
(3S,4S)-1-(2-ethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
CID 154744903
(3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104004
4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-3-carboxylic acid
CID 63721561
(3S,4S)-1-(2,3-difluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104080
(3S,4S)-1-[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103700
(3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104073
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63721388
(3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104065
ethyl 2-(ethylsulfamoyl)benzoate
CID 18338374

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 122103747) is (3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is CCOC(=O)c1ccccc1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is SFOALGDABRDIGS-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-3-22-15(19)11-6-4-5-7-13(11)23(20,21)16-8-10(2)12(9-16)14(17)18/h4-7,10,12H,3,8-9H2,1-2H3,(H,17,18)/t10-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).