1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid

C15H19NO7S — CID 122068447

IUPAC1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCCOC(=O)c1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C15H19NO7S/c1-3-23-15(19)10-4-5-12(22-2)13(8-10)24(20,21)16-7-6-11(9-16)14(17)18/h4-5,8,11H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyNXDDAWHGGBRBOH-UHFFFAOYSA-N
MW357.38 g/mol
LogP0.97
Rot. Bonds6

About 1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid

1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 122068447) has the molecular formula C15H19NO7S and a molecular weight of 357.38 g/mol. Its IUPAC name is 1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID122068447
Molecular FormulaC15H19NO7S
Molecular Weight357.38 g/mol
Exact Mass357.09
IUPAC Name1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCCOC(=O)c1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C15H19NO7S/c1-3-23-15(19)10-4-5-12(22-2)13(8-10)24(20,21)16-7-6-11(9-16)14(17)18/h4-5,8,11H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyNXDDAWHGGBRBOH-UHFFFAOYSA-N
XLogP0.97
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 120968996
ethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41302811
1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 122068535
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
ethyl 4-[2-(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 40855315
1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 122068483
1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 16645322
[2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509189
ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 16509201
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305622
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509351
(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2691253

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 122068447) is 1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid is CCOC(=O)c1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)O)C2)c1.
What is the InChIKey of 1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is NXDDAWHGGBRBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO7S/c1-3-23-15(19)10-4-5-12(22-2)13(8-10)24(20,21)16-7-6-11(9-16)14(17)18/h4-5,8,11H,3,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid?
1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 357.38 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122068447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).