(2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid

C12H23NO4S — CID 122105024

IUPAC(2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid
SMILESCCC(C)CS(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C12H23NO4S/c1-4-9(2)8-18(16,17)13-7-5-6-11(10(13)3)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)/t9?,10-,11-/m0/s1
InChIKeyMQEBNSVMWBSPSN-DVRYWGNFSA-N
MW277.39 g/mol
LogP1.55
Rot. Bonds5

About (2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid

(2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid (PubChem CID 122105024) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid
PubChem CID122105024
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name(2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid
SMILESCCC(C)CS(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C12H23NO4S/c1-4-9(2)8-18(16,17)13-7-5-6-11(10(13)3)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)/t9?,10-,11-/m0/s1
InChIKeyMQEBNSVMWBSPSN-DVRYWGNFSA-N
XLogP1.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104935
(2S,3S)-1-(2-methoxy-4-methylpentyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104711
(2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid
CID 122105232
(2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105158
1-(3-methoxy-2-methylpropyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068683
(2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105377
(2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 122115222
2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 82839173
1-(2-methylbutylsulfonyl)piperidin-3-ol
CID 111439844
(2R,3R)-1-(cyclopentylsulfamoyl)-2-methylpiperidine-3-carboxylic acid
CID 122104880
2-(3,5-dimethylphenyl)-1-(2-methylbutylsulfonyl)pyrrolidine
CID 86952183
[(2R)-1-(2-methylpentylsulfonyl)pyrrolidin-2-yl]methanol
CID 111439868

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid (CID 122105024) is (2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid is CCC(C)CS(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C.
What is the InChIKey of (2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid?
The InChIKey is MQEBNSVMWBSPSN-DVRYWGNFSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-4-9(2)8-18(16,17)13-7-5-6-11(10(13)3)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)/t9?,10-,11-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid?
(2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid has a molecular weight of 277.39 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122105024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).