(2R)-1-(5-carboxylato-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

C12H10ClNO6S-2 — CID 2327746

IUPAC(2R)-1-(5-carboxylato-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C([O-])c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H]2C(=O)[O-])c1
InChIInChI=1S/C12H12ClNO6S/c13-8-4-3-7(11(15)16)6-10(8)21(19,20)14-5-1-2-9(14)12(17)18/h3-4,6,9H,1-2,5H2,(H,15,16)(H,17,18)/p-2/t9-/m1/s1
InChIKeyZPHDYKOOUAMDKQ-SECBINFHSA-L
MW331.73 g/mol
LogP-1.39
Rot. Bonds4

About (2R)-1-(5-carboxylato-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

(2R)-1-(5-carboxylato-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2327746) has the molecular formula C12H10ClNO6S-2 and a molecular weight of 331.73 g/mol. Its IUPAC name is (2R)-1-(5-carboxylato-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2R)-1-(5-carboxylato-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2327746
Molecular FormulaC12H10ClNO6S-2
Molecular Weight331.73 g/mol
Exact Mass330.99
IUPAC Name(2R)-1-(5-carboxylato-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C([O-])c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H]2C(=O)[O-])c1
InChIInChI=1S/C12H12ClNO6S/c13-8-4-3-7(11(15)16)6-10(8)21(19,20)14-5-1-2-9(14)12(17)18/h3-4,6,9H,1-2,5H2,(H,15,16)(H,17,18)/p-2/t9-/m1/s1
InChIKeyZPHDYKOOUAMDKQ-SECBINFHSA-L
XLogP-1.39
TPSA117.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 5-1.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-carboxylatophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3622357
(2R)-1-(5-carboxy-2-chlorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 2100876
4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 6952489
4-chloro-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 54898052
(2R)-1-(8-chloronaphthalen-1-yl)sulfonylpyrrolidine-2-carboxylate
CID 7201386
(2R)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862709
(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862650
methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 66261324
(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 7063076
4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412227
4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-3-chlorobenzoic acid
CID 146131026
4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412224

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-carboxylato-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (2R)-1-(5-carboxylato-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 2327746) is (2R)-1-(5-carboxylato-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (2R)-1-(5-carboxylato-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (2R)-1-(5-carboxylato-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C([O-])c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H]2C(=O)[O-])c1.
What is the InChIKey of (2R)-1-(5-carboxylato-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is ZPHDYKOOUAMDKQ-SECBINFHSA-L. The full InChI is InChI=1S/C12H12ClNO6S/c13-8-4-3-7(11(15)16)6-10(8)21(19,20)14-5-1-2-9(14)12(17)18/h3-4,6,9H,1-2,5H2,(H,15,16)(H,17,18)/p-2/t9-/m1/s1.
What are the key properties of (2R)-1-(5-carboxylato-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
(2R)-1-(5-carboxylato-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 331.73 g/mol, XLogP of -1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5-carboxylato-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2327746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).