(2R,4R)-4-[(4-acetyl-6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylic acid

C15H18ClFN2O3 — CID 175223888

IUPAC(2R,4R)-4-[(4-acetyl-6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC(=O)c1cc(Cl)nc(C[C@@]2(C(=O)O)CCN[C@H](C)C2)c1F
InChIInChI=1S/C15H18ClFN2O3/c1-8-6-15(14(21)22,3-4-18-8)7-11-13(17)10(9(2)20)5-12(16)19-11/h5,8,18H,3-4,6-7H2,1-2H3,(H,21,22)/t8-,15-/m1/s1
InChIKeyARQNGVCPEIRIRD-ANRSDYALSA-N
MW328.77 g/mol
LogP2.46
Rot. Bonds4

About (2R,4R)-4-[(4-acetyl-6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylic acid

(2R,4R)-4-[(4-acetyl-6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 175223888) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is (2R,4R)-4-[(4-acetyl-6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[(4-acetyl-6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID175223888
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Name(2R,4R)-4-[(4-acetyl-6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC(=O)c1cc(Cl)nc(C[C@@]2(C(=O)O)CCN[C@H](C)C2)c1F
InChIInChI=1S/C15H18ClFN2O3/c1-8-6-15(14(21)22,3-4-18-8)7-11-13(17)10(9(2)20)5-12(16)19-11/h5,8,18H,3-4,6-7H2,1-2H3,(H,21,22)/t8-,15-/m1/s1
InChIKeyARQNGVCPEIRIRD-ANRSDYALSA-N
XLogP2.46
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-acetyl-6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-4-[(4-acetyl-6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylic acid (CID 175223888) is (2R,4R)-4-[(4-acetyl-6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[(4-acetyl-6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[(4-acetyl-6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylic acid is CC(=O)c1cc(Cl)nc(C[C@@]2(C(=O)O)CCN[C@H](C)C2)c1F.
What is the InChIKey of (2R,4R)-4-[(4-acetyl-6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is ARQNGVCPEIRIRD-ANRSDYALSA-N. The full InChI is InChI=1S/C15H18ClFN2O3/c1-8-6-15(14(21)22,3-4-18-8)7-11-13(17)10(9(2)20)5-12(16)19-11/h5,8,18H,3-4,6-7H2,1-2H3,(H,21,22)/t8-,15-/m1/s1.
What are the key properties of (2R,4R)-4-[(4-acetyl-6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylic acid?
(2R,4R)-4-[(4-acetyl-6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 328.77 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[(4-acetyl-6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 175223888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).