1-(4-carboxylatophenyl)sulfonylpyrrolidine-2-carboxylate

C12H11NO6S-2 — CID 3622357

IUPAC1-(4-carboxylatophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C([O-])c1ccc(S(=O)(=O)N2CCCC2C(=O)[O-])cc1
InChIInChI=1S/C12H13NO6S/c14-11(15)8-3-5-9(6-4-8)20(18,19)13-7-1-2-10(13)12(16)17/h3-6,10H,1-2,7H2,(H,14,15)(H,16,17)/p-2
InChIKeyRLEDQUATDGICIA-UHFFFAOYSA-L
MW297.29 g/mol
LogP-2.05
Rot. Bonds4

About 1-(4-carboxylatophenyl)sulfonylpyrrolidine-2-carboxylate

1-(4-carboxylatophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 3622357) has the molecular formula C12H11NO6S-2 and a molecular weight of 297.29 g/mol. Its IUPAC name is 1-(4-carboxylatophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-(4-carboxylatophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID3622357
Molecular FormulaC12H11NO6S-2
Molecular Weight297.29 g/mol
Exact Mass297.03
IUPAC Name1-(4-carboxylatophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C([O-])c1ccc(S(=O)(=O)N2CCCC2C(=O)[O-])cc1
InChIInChI=1S/C12H13NO6S/c14-11(15)8-3-5-9(6-4-8)20(18,19)13-7-1-2-10(13)12(16)17/h3-6,10H,1-2,7H2,(H,14,15)(H,16,17)/p-2
InChIKeyRLEDQUATDGICIA-UHFFFAOYSA-L
XLogP-2.05
TPSA117.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 5-2.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(5-carboxylato-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2327746
(2R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6969895
(2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate
CID 6946056
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylate
CID 7058608
1-[1-(4-acetylphenyl)sulfonylpiperidin-2-yl]ethanone
CID 63845358
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2215363
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 6969777
1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 2947537
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 4522839

Frequently Asked Questions

What is the IUPAC name of 1-(4-carboxylatophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of 1-(4-carboxylatophenyl)sulfonylpyrrolidine-2-carboxylate (CID 3622357) is 1-(4-carboxylatophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for 1-(4-carboxylatophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for 1-(4-carboxylatophenyl)sulfonylpyrrolidine-2-carboxylate is O=C([O-])c1ccc(S(=O)(=O)N2CCCC2C(=O)[O-])cc1.
What is the InChIKey of 1-(4-carboxylatophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is RLEDQUATDGICIA-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H13NO6S/c14-11(15)8-3-5-9(6-4-8)20(18,19)13-7-1-2-10(13)12(16)17/h3-6,10H,1-2,7H2,(H,14,15)(H,16,17)/p-2.
What are the key properties of 1-(4-carboxylatophenyl)sulfonylpyrrolidine-2-carboxylate?
1-(4-carboxylatophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 297.29 g/mol, XLogP of -2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carboxylatophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 3622357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).