1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid

C16H21NO7S — CID 120968996

IUPAC1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESCCOC(=O)c1ccc(OC)c(S(=O)(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C16H21NO7S/c1-4-24-14(18)11-5-6-12(23-3)13(9-11)25(21,22)17-8-7-16(2,10-17)15(19)20/h5-6,9H,4,7-8,10H2,1-3H3,(H,19,20)
InChIKeyVHPOTGSNHJSVRY-UHFFFAOYSA-N
MW371.41 g/mol
LogP1.36
Rot. Bonds6

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

1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 120968996) has the molecular formula C16H21NO7S and a molecular weight of 371.41 g/mol. Its IUPAC name is 1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
PubChem CID120968996
Molecular FormulaC16H21NO7S
Molecular Weight371.41 g/mol
Exact Mass371.10
IUPAC Name1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESCCOC(=O)c1ccc(OC)c(S(=O)(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C16H21NO7S/c1-4-24-14(18)11-5-6-12(23-3)13(9-11)25(21,22)17-8-7-16(2,10-17)15(19)20/h5-6,9H,4,7-8,10H2,1-3H3,(H,19,20)
InChIKeyVHPOTGSNHJSVRY-UHFFFAOYSA-N
XLogP1.36
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63145982
1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 122068447
3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid
CID 103355689
ethyl 4-[2-(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 40855315
ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 16509201
3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-4-methoxybenzoic acid
CID 107215709
1-(2-methoxyphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 63123808
propyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 27000014
[2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509189
2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]acetic acid
CID 120968645
(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2691253
2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 17460667

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (CID 120968996) is 1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is CCOC(=O)c1ccc(OC)c(S(=O)(=O)N2CCC(C)(C(=O)O)C2)c1.
What is the InChIKey of 1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VHPOTGSNHJSVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO7S/c1-4-24-14(18)11-5-6-12(23-3)13(9-11)25(21,22)17-8-7-16(2,10-17)15(19)20/h5-6,9H,4,7-8,10H2,1-3H3,(H,19,20).
What are the key properties of 1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 371.41 g/mol, XLogP of 1.36, 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)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120968996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).