(2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid

C16H19F2NO5S — CID 122116006

IUPAC(2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C16H19F2NO5S/c1-10-13(15(21)22)3-2-8-19(10)14(20)9-11-4-6-12(7-5-11)25(23,24)16(17)18/h4-7,10,13,16H,2-3,8-9H2,1H3,(H,21,22)/t10-,13-/m1/s1
InChIKeyMICQMXDORRRECW-ZWNOBZJWSA-N
MW375.39 g/mol
LogP1.94
Rot. Bonds5

About (2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116006) has the molecular formula C16H19F2NO5S and a molecular weight of 375.39 g/mol. Its IUPAC name is (2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122116006
Molecular FormulaC16H19F2NO5S
Molecular Weight375.39 g/mol
Exact Mass375.10
IUPAC Name(2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C16H19F2NO5S/c1-10-13(15(21)22)3-2-8-19(10)14(20)9-11-4-6-12(7-5-11)25(23,24)16(17)18/h4-7,10,13,16H,2-3,8-9H2,1H3,(H,21,22)/t10-,13-/m1/s1
InChIKeyMICQMXDORRRECW-ZWNOBZJWSA-N
XLogP1.94
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride
CID 119435666
1-[2-(4-hydroxyphenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79364441
2-[4-(difluoromethylsulfonyl)phenyl]-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119561309
1-[2-(4-aminophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79371706
1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79364498
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone
CID 119410753
(2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116122
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 90585691
(2R,3R)-1-[3-(benzenesulfonamido)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122114835
(2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116462
(2R,3R)-1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116474
(2S,3S)-2-methyl-1-(3-methylbutanoyl)piperidine-3-carboxylic acid
CID 122114574

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid (CID 122116006) is (2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of (2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is MICQMXDORRRECW-ZWNOBZJWSA-N. The full InChI is InChI=1S/C16H19F2NO5S/c1-10-13(15(21)22)3-2-8-19(10)14(20)9-11-4-6-12(7-5-11)25(23,24)16(17)18/h4-7,10,13,16H,2-3,8-9H2,1H3,(H,21,22)/t10-,13-/m1/s1.
What are the key properties of (2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 375.39 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).