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

C14H15ClF2N2O4 — CID 175405601

IUPAC(2R)-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid
SMILESC[C@@H]1CC(Cc2nc(Cl)c(F)cc2F)(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C14H15ClF2N2O4/c1-7-5-14(12(20)21,2-3-19(7)13(22)23)6-10-8(16)4-9(17)11(15)18-10/h4,7H,2-3,5-6H2,1H3,(H,20,21)(H,22,23)/t7-,14?/m1/s1
InChIKeyPJRVSJUETVAYKL-SKKCEABJSA-N
MW348.73 g/mol
LogP2.79
Rot. Bonds3

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

(2R)-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid (PubChem CID 175405601) has the molecular formula C14H15ClF2N2O4 and a molecular weight of 348.73 g/mol. Its IUPAC name is (2R)-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid
PubChem CID175405601
Molecular FormulaC14H15ClF2N2O4
Molecular Weight348.73 g/mol
Exact Mass348.07
IUPAC Name(2R)-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid
SMILESC[C@@H]1CC(Cc2nc(Cl)c(F)cc2F)(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C14H15ClF2N2O4/c1-7-5-14(12(20)21,2-3-19(7)13(22)23)6-10-8(16)4-9(17)11(15)18-10/h4,7H,2-3,5-6H2,1H3,(H,20,21)(H,22,23)/t7-,14?/m1/s1
InChIKeyPJRVSJUETVAYKL-SKKCEABJSA-N
XLogP2.79
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.73
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid?
The IUPAC name of (2R)-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid (CID 175405601) is (2R)-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid.
What is the SMILES notation for (2R)-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid?
The canonical SMILES for (2R)-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid is C[C@@H]1CC(Cc2nc(Cl)c(F)cc2F)(C(=O)O)CCN1C(=O)O.
What is the InChIKey of (2R)-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid?
The InChIKey is PJRVSJUETVAYKL-SKKCEABJSA-N. The full InChI is InChI=1S/C14H15ClF2N2O4/c1-7-5-14(12(20)21,2-3-19(7)13(22)23)6-10-8(16)4-9(17)11(15)18-10/h4,7H,2-3,5-6H2,1H3,(H,20,21)(H,22,23)/t7-,14?/m1/s1.
What are the key properties of (2R)-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid?
(2R)-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid has a molecular weight of 348.73 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(6-chloro-3,5-difluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 175405601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).