(2S,3S)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid

C12H23NO5S — CID 122104935

IUPAC(2S,3S)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESCOCC(C)CS(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C12H23NO5S/c1-9(7-18-3)8-19(16,17)13-6-4-5-11(10(13)2)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)/t9?,10-,11-/m0/s1
InChIKeyMDQVGKRAKVEVHB-DVRYWGNFSA-N
MW293.39 g/mol
LogP0.78
Rot. Bonds6

About (2S,3S)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid (PubChem CID 122104935) has the molecular formula C12H23NO5S and a molecular weight of 293.39 g/mol. Its IUPAC name is (2S,3S)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
PubChem CID122104935
Molecular FormulaC12H23NO5S
Molecular Weight293.39 g/mol
Exact Mass293.13
IUPAC Name(2S,3S)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESCOCC(C)CS(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C12H23NO5S/c1-9(7-18-3)8-19(16,17)13-6-4-5-11(10(13)2)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)/t9?,10-,11-/m0/s1
InChIKeyMDQVGKRAKVEVHB-DVRYWGNFSA-N
XLogP0.78
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid
CID 122105024
1-(3-methoxy-2-methylpropyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068683
(2S,3S)-1-(2-methoxy-4-methylpentyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104711
(2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105158
(2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid
CID 122105232
(3S,4S)-1-(3-methoxy-2-methylpropyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122103546
(2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105060
(2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105377
1-(2-methoxypropylsulfonyl)piperidine-2-carboxylic acid
CID 122070213
2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 82839173
(2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105016
(2R,3R)-1-(cyclopentylsulfamoyl)-2-methylpiperidine-3-carboxylic acid
CID 122104880

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid (CID 122104935) is (2S,3S)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid is COCC(C)CS(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C.
What is the InChIKey of (2S,3S)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The InChIKey is MDQVGKRAKVEVHB-DVRYWGNFSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-9(7-18-3)8-19(16,17)13-6-4-5-11(10(13)2)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)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).