(2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid

C11H21NO5S — CID 122105232

IUPAC(2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid
SMILESCCOCCS(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C11H21NO5S/c1-3-17-7-8-18(15,16)12-6-4-5-10(9(12)2)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyJKUQPKDUCDCAJU-UWVGGRQHSA-N
MW279.36 g/mol
LogP0.54
Rot. Bonds6

About (2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid (PubChem CID 122105232) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is (2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid
PubChem CID122105232
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name(2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid
SMILESCCOCCS(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C11H21NO5S/c1-3-17-7-8-18(15,16)12-6-4-5-10(9(12)2)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyJKUQPKDUCDCAJU-UWVGGRQHSA-N
XLogP0.54
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105158
(2S)-1-(2-ethoxyethylsulfonyl)piperidine-2-carboxylic acid
CID 66263402
(2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid
CID 122105024
(2S,3S)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104935
[1-(2-ethoxyethylsulfonyl)-3-methylpyrrolidin-2-yl]methanol
CID 102786449
(2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid
CID 122104892
1-(2-ethoxyethylsulfonyl)-2-pyrrolidin-2-ylpyrrolidine
CID 63246941
(2S,3S)-1-(2-methoxy-4-methylpentyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104711
(2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105377
(2R)-1-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069617
(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642
2-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 82839173

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid (CID 122105232) is (2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid is CCOCCS(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C.
What is the InChIKey of (2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid?
The InChIKey is JKUQPKDUCDCAJU-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-3-17-7-8-18(15,16)12-6-4-5-10(9(12)2)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).