(2R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

C12H22N2O5S — CID 79000977

IUPAC(2R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC1CC(C)CN(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)O)C1
InChIInChI=1S/C12H22N2O5S/c1-8-3-9(2)6-13(5-8)20(18,19)14-7-10(15)4-11(14)12(16)17/h8-11,15H,3-7H2,1-2H3,(H,16,17)/t8?,9?,10-,11-/m1/s1
InChIKeyLAGKXRQONZMIMM-JPPWEJMLSA-N
MW306.38 g/mol
LogP-0.27
Rot. Bonds3

About (2R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 79000977) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is (2R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID79000977
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name(2R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC1CC(C)CN(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)O)C1
InChIInChI=1S/C12H22N2O5S/c1-8-3-9(2)6-13(5-8)20(18,19)14-7-10(15)4-11(14)12(16)17/h8-11,15H,3-7H2,1-2H3,(H,16,17)/t8?,9?,10-,11-/m1/s1
InChIKeyLAGKXRQONZMIMM-JPPWEJMLSA-N
XLogP-0.27
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713528
(2S,4S)-4-hydroxy-1-(4-methylpiperidin-1-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 64714429
(2S,4R)-4-hydroxy-1-morpholin-4-ylsulfonylpyrrolidine-2-carboxylic acid
CID 28783706
(2R,4R)-4-hydroxy-1-(methoxycarbonylsulfamoyl)pyrrolidine-2-carboxylic acid
CID 104929151
(2S,4R)-4-hydroxy-1-(propan-2-yloxycarbonylsulfamoyl)pyrrolidine-2-carboxylic acid
CID 104929145
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779350
(2S,4S)-4-hydroxy-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid
CID 64714253
1-(ethylsulfamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114805196
(2S)-1-(dipropylsulfamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61143709
(2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid
CID 64712340
(2S)-1-(cyclopropylmethylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64987540
methyl 1-(azepan-1-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115971403

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 79000977) is (2R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is CC1CC(C)CN(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)O)C1.
What is the InChIKey of (2R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is LAGKXRQONZMIMM-JPPWEJMLSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-8-3-9(2)6-13(5-8)20(18,19)14-7-10(15)4-11(14)12(16)17/h8-11,15H,3-7H2,1-2H3,(H,16,17)/t8?,9?,10-,11-/m1/s1.
What are the key properties of (2R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 306.38 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79000977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).