(2R,4R)-2,3-ditert-butyl-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid

C22H31ClF2N2O4 — CID 163303825

IUPAC(2R,4R)-2,3-ditert-butyl-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid
SMILESCC(C)(C)C1[C@@](Cc2nc(Cl)c(F)cc2F)(C(=O)O)CCN(C(=O)O)[C@@]1(C)C(C)(C)C
InChIInChI=1S/C22H31ClF2N2O4/c1-19(2,3)16-21(7,20(4,5)6)27(18(30)31)9-8-22(16,17(28)29)11-14-12(24)10-13(25)15(23)26-14/h10,16H,8-9,11H2,1-7H3,(H,28,29)(H,30,31)/t16?,21-,22-/m1/s1
InChIKeyFOPNOIUSEJUQCF-NKDCDXMNSA-N
MW460.95 g/mol
LogP5.48
Rot. Bonds3

About (2R,4R)-2,3-ditert-butyl-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid

(2R,4R)-2,3-ditert-butyl-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid (PubChem CID 163303825) has the molecular formula C22H31ClF2N2O4 and a molecular weight of 460.95 g/mol. Its IUPAC name is (2R,4R)-2,3-ditert-butyl-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2,3-ditert-butyl-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid
PubChem CID163303825
Molecular FormulaC22H31ClF2N2O4
Molecular Weight460.95 g/mol
Exact Mass460.19
IUPAC Name(2R,4R)-2,3-ditert-butyl-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid
SMILESCC(C)(C)C1[C@@](Cc2nc(Cl)c(F)cc2F)(C(=O)O)CCN(C(=O)O)[C@@]1(C)C(C)(C)C
InChIInChI=1S/C22H31ClF2N2O4/c1-19(2,3)16-21(7,20(4,5)6)27(18(30)31)9-8-22(16,17(28)29)11-14-12(24)10-13(25)15(23)26-14/h10,16H,8-9,11H2,1-7H3,(H,28,29)(H,30,31)/t16?,21-,22-/m1/s1
InChIKeyFOPNOIUSEJUQCF-NKDCDXMNSA-N
XLogP5.48
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.95
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2R)-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid
CID 175405601
6-chloro-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carboxylic acid
CID 177333854
(2R)-2-methyl-4-[(4,5,6-trichloro-3-fluoro-2-pyridinyl)methyl]piperidine-1,4-dicarboxylic acid
CID 175405555
(2R)-2-tert-butyl-4-(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-2-(2-methylpropyl)piperazine-1-carboxylic acid
CID 87357213
4-[(6-chloro-3-fluoro-4-formyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid
CID 175406031
4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-(trifluoromethyl)piperidine-1,4-dicarboxylic acid
CID 164884448
(2S,3S)-3-tert-butyl-2-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylic acid
CID 91175572
1-[2-(4-chlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid
CID 70559607
2-[6-chloro-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetic acid
CID 119004828
2-amino-6-chloro-5-fluoropyridine-3-carboxylic acid
CID 165124028
(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135108811
1-(7-fluoro-6-methoxyisoquinolin-1-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052635

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2,3-ditert-butyl-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid?
The IUPAC name of (2R,4R)-2,3-ditert-butyl-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid (CID 163303825) is (2R,4R)-2,3-ditert-butyl-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid.
What is the SMILES notation for (2R,4R)-2,3-ditert-butyl-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid?
The canonical SMILES for (2R,4R)-2,3-ditert-butyl-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid is CC(C)(C)C1[C@@](Cc2nc(Cl)c(F)cc2F)(C(=O)O)CCN(C(=O)O)[C@@]1(C)C(C)(C)C.
What is the InChIKey of (2R,4R)-2,3-ditert-butyl-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid?
The InChIKey is FOPNOIUSEJUQCF-NKDCDXMNSA-N. The full InChI is InChI=1S/C22H31ClF2N2O4/c1-19(2,3)16-21(7,20(4,5)6)27(18(30)31)9-8-22(16,17(28)29)11-14-12(24)10-13(25)15(23)26-14/h10,16H,8-9,11H2,1-7H3,(H,28,29)(H,30,31)/t16?,21-,22-/m1/s1.
What are the key properties of (2R,4R)-2,3-ditert-butyl-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid?
(2R,4R)-2,3-ditert-butyl-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid has a molecular weight of 460.95 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2,3-ditert-butyl-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 163303825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).