(3S,4S)-1-(2-cyclohexylethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid

C14H25NO4S — CID 122103662

IUPAC(3S,4S)-1-(2-cyclohexylethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)CCC2CCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C14H25NO4S/c1-11-9-15(10-13(11)14(16)17)20(18,19)8-7-12-5-3-2-4-6-12/h11-13H,2-10H2,1H3,(H,16,17)/t11-,13-/m1/s1
InChIKeyFSHHTJQMJALWRT-DGCLKSJQSA-N
MW303.42 g/mol
LogP1.94
Rot. Bonds5

About (3S,4S)-1-(2-cyclohexylethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-cyclohexylethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122103662) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is (3S,4S)-1-(2-cyclohexylethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-cyclohexylethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122103662
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name(3S,4S)-1-(2-cyclohexylethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)CCC2CCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C14H25NO4S/c1-11-9-15(10-13(11)14(16)17)20(18,19)8-7-12-5-3-2-4-6-12/h11-13H,2-10H2,1H3,(H,16,17)/t11-,13-/m1/s1
InChIKeyFSHHTJQMJALWRT-DGCLKSJQSA-N
XLogP1.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63719633
(3S,4S)-4-methyl-1-pentylsulfonylpyrrolidine-3-carboxylic acid
CID 122103892
1-(2-cyclopentylethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 122068407
(3S,4S)-4-methyl-1-(oxan-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 122104081
(3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114207962
(3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103676
(3S,4S)-1-(4-ethoxy-4-oxobutyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104089
(3S,4S)-1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122103739
1-(2-cyclopentylethylcarbamoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63719557
(3S,4S)-4-methyl-1-(3-methylpyrrolidin-1-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 122103899
1-(cyclobutylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65459238
(3R,4R)-1-(2-cyclopropylethylsulfonyl)-3,4-dimethoxypyrrolidine
CID 129345337

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-cyclohexylethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-cyclohexylethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 122103662) is (3S,4S)-1-(2-cyclohexylethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-cyclohexylethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-cyclohexylethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(S(=O)(=O)CCC2CCCCC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(2-cyclohexylethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FSHHTJQMJALWRT-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-11-9-15(10-13(11)14(16)17)20(18,19)8-7-12-5-3-2-4-6-12/h11-13H,2-10H2,1H3,(H,16,17)/t11-,13-/m1/s1.
What are the key properties of (3S,4S)-1-(2-cyclohexylethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-cyclohexylethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 303.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-cyclohexylethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).