(2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid

C15H21NO5S — CID 122105060

IUPAC(2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESCOCc1cccc(S(=O)(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1
InChIInChI=1S/C15H21NO5S/c1-11-14(15(17)18)7-4-8-16(11)22(19,20)13-6-3-5-12(9-13)10-21-2/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H,17,18)/t11-,14-/m0/s1
InChIKeyDENPNEWHYXILLP-FZMZJTMJSA-N
MW327.40 g/mol
LogP1.71
Rot. Bonds5

About (2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid (PubChem CID 122105060) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is (2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
PubChem CID122105060
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name(2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESCOCc1cccc(S(=O)(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1
InChIInChI=1S/C15H21NO5S/c1-11-14(15(17)18)7-4-8-16(11)22(19,20)13-6-3-5-12(9-13)10-21-2/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H,17,18)/t11-,14-/m0/s1
InChIKeyDENPNEWHYXILLP-FZMZJTMJSA-N
XLogP1.71
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105350
(2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105236
(2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104913
(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122105471
(3R)-1-[3-(methoxymethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 136580990
1-[[3-(methoxymethyl)phenyl]methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383252
1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105911
(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105446
(2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105449
(2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105070
(2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105016
(3S,5S)-1-[3-(methoxymethyl)phenyl]sulfonyl-3,5-dimethylpiperidine
CID 95739230

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid (CID 122105060) is (2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid is COCc1cccc(S(=O)(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1.
What is the InChIKey of (2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid?
The InChIKey is DENPNEWHYXILLP-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-11-14(15(17)18)7-4-8-16(11)22(19,20)13-6-3-5-12(9-13)10-21-2/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H,17,18)/t11-,14-/m0/s1.
What are the key properties of (2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid has a molecular weight of 327.40 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).