(3R,4R)-4-methyl-1-methylsulfonylpyrrolidine-3-carboxylic acid

C7H13NO4S — CID 170072530

IUPAC(3R,4R)-4-methyl-1-methylsulfonylpyrrolidine-3-carboxylic acid
SMILESC[C@H]1CN(S(C)(=O)=O)C[C@@H]1C(=O)O
InChIInChI=1S/C7H13NO4S/c1-5-3-8(13(2,11)12)4-6(5)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)/t5-,6-/m0/s1
InChIKeyKHNANZAJKLAGTD-WDSKDSINSA-N
MW207.25 g/mol
LogP-0.40
Rot. Bonds2

About (3R,4R)-4-methyl-1-methylsulfonylpyrrolidine-3-carboxylic acid

(3R,4R)-4-methyl-1-methylsulfonylpyrrolidine-3-carboxylic acid (PubChem CID 170072530) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is (3R,4R)-4-methyl-1-methylsulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-methyl-1-methylsulfonylpyrrolidine-3-carboxylic acid
PubChem CID170072530
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name(3R,4R)-4-methyl-1-methylsulfonylpyrrolidine-3-carboxylic acid
SMILESC[C@H]1CN(S(C)(=O)=O)C[C@@H]1C(=O)O
InChIInChI=1S/C7H13NO4S/c1-5-3-8(13(2,11)12)4-6(5)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)/t5-,6-/m0/s1
InChIKeyKHNANZAJKLAGTD-WDSKDSINSA-N
XLogP-0.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methanesulfonylpyrrolidine-3-carboxylic acid
CID 21076148
1-(Fluorosulfonyl)pyrrolidine-3-carboxylic acid
CID 165690980
(3R)-1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 94917755
1-Trifluoromethanesulfonylpyrrolidine-3-carboxylic acid
CID 63032536
1-Difluoromethanesulfonylpyrrolidine-3-carboxylic acid
CID 63032872
1-(Difluoromethylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145711
3-Methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63145757
1-Methylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63711056
1-(Difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721398
4-Methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63722096
4-Methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid
CID 83068329
(3S,4S)-4-methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 105578858

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-methyl-1-methylsulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-methyl-1-methylsulfonylpyrrolidine-3-carboxylic acid (CID 170072530) is (3R,4R)-4-methyl-1-methylsulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-methyl-1-methylsulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-methyl-1-methylsulfonylpyrrolidine-3-carboxylic acid is C[C@H]1CN(S(C)(=O)=O)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4R)-4-methyl-1-methylsulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is KHNANZAJKLAGTD-WDSKDSINSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-5-3-8(13(2,11)12)4-6(5)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)/t5-,6-/m0/s1.
What are the key properties of (3R,4R)-4-methyl-1-methylsulfonylpyrrolidine-3-carboxylic acid?
(3R,4R)-4-methyl-1-methylsulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 207.25 g/mol, XLogP of -0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-methyl-1-methylsulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 170072530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).