(2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid

C14H16BrFN2O4 — CID 121334485

IUPAC(2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid
SMILESC[C@@H]1C[C@](Cc2nc(Br)ccc2F)(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C14H16BrFN2O4/c1-8-6-14(12(19)20,4-5-18(8)13(21)22)7-10-9(16)2-3-11(15)17-10/h2-3,8H,4-7H2,1H3,(H,19,20)(H,21,22)/t8-,14-/m1/s1
InChIKeyYFWSOSASBHBGDS-XLKFXECMSA-N
MW375.19 g/mol
LogP2.76
Rot. Bonds3

About (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid

(2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid (PubChem CID 121334485) has the molecular formula C14H16BrFN2O4 and a molecular weight of 375.19 g/mol. Its IUPAC name is (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid
PubChem CID121334485
Molecular FormulaC14H16BrFN2O4
Molecular Weight375.19 g/mol
Exact Mass374.03
IUPAC Name(2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid
SMILESC[C@@H]1C[C@](Cc2nc(Br)ccc2F)(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C14H16BrFN2O4/c1-8-6-14(12(19)20,4-5-18(8)13(21)22)7-10-9(16)2-3-11(15)17-10/h2-3,8H,4-7H2,1H3,(H,19,20)(H,21,22)/t8-,14-/m1/s1
InChIKeyYFWSOSASBHBGDS-XLKFXECMSA-N
XLogP2.76
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.19
LogP ≤ 52.76
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,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid?
The IUPAC name of (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid (CID 121334485) is (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid.
What is the SMILES notation for (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid?
The canonical SMILES for (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid is C[C@@H]1C[C@](Cc2nc(Br)ccc2F)(C(=O)O)CCN1C(=O)O.
What is the InChIKey of (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid?
The InChIKey is YFWSOSASBHBGDS-XLKFXECMSA-N. The full InChI is InChI=1S/C14H16BrFN2O4/c1-8-6-14(12(19)20,4-5-18(8)13(21)22)7-10-9(16)2-3-11(15)17-10/h2-3,8H,4-7H2,1H3,(H,19,20)(H,21,22)/t8-,14-/m1/s1.
What are the key properties of (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid?
(2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid has a molecular weight of 375.19 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 121334485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).