(2S,3S)-1-(2-methoxy-4-methylpentyl)sulfonyl-2-methylpiperidine-3-carboxylic acid

C14H27NO5S — CID 122104711

IUPAC(2S,3S)-1-(2-methoxy-4-methylpentyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESCOC(CC(C)C)CS(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C14H27NO5S/c1-10(2)8-12(20-4)9-21(18,19)15-7-5-6-13(11(15)3)14(16)17/h10-13H,5-9H2,1-4H3,(H,16,17)/t11-,12?,13-/m0/s1
InChIKeyVFOGLCHQOZHPSJ-RXTYADHFSA-N
MW321.44 g/mol
LogP1.56
Rot. Bonds7

About (2S,3S)-1-(2-methoxy-4-methylpentyl)sulfonyl-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-(2-methoxy-4-methylpentyl)sulfonyl-2-methylpiperidine-3-carboxylic acid (PubChem CID 122104711) has the molecular formula C14H27NO5S and a molecular weight of 321.44 g/mol. Its IUPAC name is (2S,3S)-1-(2-methoxy-4-methylpentyl)sulfonyl-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(2-methoxy-4-methylpentyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
PubChem CID122104711
Molecular FormulaC14H27NO5S
Molecular Weight321.44 g/mol
Exact Mass321.16
IUPAC Name(2S,3S)-1-(2-methoxy-4-methylpentyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESCOC(CC(C)C)CS(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C14H27NO5S/c1-10(2)8-12(20-4)9-21(18,19)15-7-5-6-13(11(15)3)14(16)17/h10-13H,5-9H2,1-4H3,(H,16,17)/t11-,12?,13-/m0/s1
InChIKeyVFOGLCHQOZHPSJ-RXTYADHFSA-N
XLogP1.56
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104935
(2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid
CID 122105024
(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
(2R)-1-(2-methoxy-3-phenylpropyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122103397
(2S)-1-(2-methoxy-3-phenylpropyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122103401
1-(2-methoxypropylsulfonyl)piperidine-2-carboxylic acid
CID 122070213
1-(3-methoxy-2-methylpropyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068683
(2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105377
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-(2-methoxy-4-methylpentyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-(2-methoxy-4-methylpentyl)sulfonyl-2-methylpiperidine-3-carboxylic acid (CID 122104711) is (2S,3S)-1-(2-methoxy-4-methylpentyl)sulfonyl-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(2-methoxy-4-methylpentyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(2-methoxy-4-methylpentyl)sulfonyl-2-methylpiperidine-3-carboxylic acid is COC(CC(C)C)CS(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C.
What is the InChIKey of (2S,3S)-1-(2-methoxy-4-methylpentyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The InChIKey is VFOGLCHQOZHPSJ-RXTYADHFSA-N. The full InChI is InChI=1S/C14H27NO5S/c1-10(2)8-12(20-4)9-21(18,19)15-7-5-6-13(11(15)3)14(16)17/h10-13H,5-9H2,1-4H3,(H,16,17)/t11-,12?,13-/m0/s1.
What are the key properties of (2S,3S)-1-(2-methoxy-4-methylpentyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-(2-methoxy-4-methylpentyl)sulfonyl-2-methylpiperidine-3-carboxylic acid has a molecular weight of 321.44 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(2-methoxy-4-methylpentyl)sulfonyl-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).