(2R,3R,5S)-3,5-difluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylic acid

C14H14F3NO3 — CID 121334923

IUPAC(2R,3R,5S)-3,5-difluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylic acid
SMILESC[C@]1(F)C[C@@H](F)[C@@](C)(c2ccccc2F)N(C(=O)O)C1=O
InChIInChI=1S/C14H14F3NO3/c1-13(17)7-10(16)14(2,18(11(13)19)12(20)21)8-5-3-4-6-9(8)15/h3-6,10H,7H2,1-2H3,(H,20,21)/t10-,13+,14-/m1/s1
InChIKeyDNHGICRXKBISHG-DDTOSNHZSA-N
MW301.26 g/mol
LogP3.02
Rot. Bonds1

About (2R,3R,5S)-3,5-difluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylic acid

(2R,3R,5S)-3,5-difluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylic acid (PubChem CID 121334923) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is (2R,3R,5S)-3,5-difluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,5S)-3,5-difluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylic acid
PubChem CID121334923
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name(2R,3R,5S)-3,5-difluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylic acid
SMILESC[C@]1(F)C[C@@H](F)[C@@](C)(c2ccccc2F)N(C(=O)O)C1=O
InChIInChI=1S/C14H14F3NO3/c1-13(17)7-10(16)14(2,18(11(13)19)12(20)21)8-5-3-4-6-9(8)15/h3-6,10H,7H2,1-2H3,(H,20,21)/t10-,13+,14-/m1/s1
InChIKeyDNHGICRXKBISHG-DDTOSNHZSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-3,5-difluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylic acid?
The IUPAC name of (2R,3R,5S)-3,5-difluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylic acid (CID 121334923) is (2R,3R,5S)-3,5-difluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylic acid.
What is the SMILES notation for (2R,3R,5S)-3,5-difluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylic acid?
The canonical SMILES for (2R,3R,5S)-3,5-difluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylic acid is C[C@]1(F)C[C@@H](F)[C@@](C)(c2ccccc2F)N(C(=O)O)C1=O.
What is the InChIKey of (2R,3R,5S)-3,5-difluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylic acid?
The InChIKey is DNHGICRXKBISHG-DDTOSNHZSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-13(17)7-10(16)14(2,18(11(13)19)12(20)21)8-5-3-4-6-9(8)15/h3-6,10H,7H2,1-2H3,(H,20,21)/t10-,13+,14-/m1/s1.
What are the key properties of (2R,3R,5S)-3,5-difluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylic acid?
(2R,3R,5S)-3,5-difluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylic acid has a molecular weight of 301.26 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-3,5-difluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylic acid is sourced from PubChem (CID 121334923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).