(2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid

C13H15NO6S — CID 120660352

IUPAC(2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@H]1C(=O)O)OCO2
InChIInChI=1S/C13H15NO6S/c1-8-5-10-11(20-7-19-10)6-12(8)21(17,18)14-4-2-3-9(14)13(15)16/h5-6,9H,2-4,7H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyUVLUJLZVZQOKQR-VIFPVBQESA-N
MW313.33 g/mol
LogP0.96
Rot. Bonds3

About (2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid (PubChem CID 120660352) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is (2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
PubChem CID120660352
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name(2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@H]1C(=O)O)OCO2
InChIInChI=1S/C13H15NO6S/c1-8-5-10-11(20-7-19-10)6-12(8)21(17,18)14-4-2-3-9(14)13(15)16/h5-6,9H,2-4,7H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyUVLUJLZVZQOKQR-VIFPVBQESA-N
XLogP0.96
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidin-2-yl]methanamine
CID 120875511
(2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 120606502
(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 40516561
2,3-dimethyl-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]piperazine
CID 120876607
(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 51888037
1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361310
1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 3943095
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 92863811
(2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 66263682
[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone
CID 110601796
7-[2-(azepane-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 53068360
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid (CID 120660352) is (2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid is Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H]1C(=O)O)OCO2.
What is the InChIKey of (2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UVLUJLZVZQOKQR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15NO6S/c1-8-5-10-11(20-7-19-10)6-12(8)21(17,18)14-4-2-3-9(14)13(15)16/h5-6,9H,2-4,7H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 313.33 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 120660352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).