2-tert-butyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid

C19H23ClFN3O4 — CID 90374539

IUPAC2-tert-butyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(F)(c2ncc(-c3cc(CO)on3)cc2Cl)CCN1C(=O)O
InChIInChI=1S/C19H23ClFN3O4/c1-18(2,3)15-8-19(21,4-5-24(15)17(26)27)16-13(20)6-11(9-22-16)14-7-12(10-25)28-23-14/h6-7,9,15,25H,4-5,8,10H2,1-3H3,(H,26,27)
InChIKeyGAFFBFCMNGWGNT-UHFFFAOYSA-N
MW411.86 g/mol
LogP4.24
Rot. Bonds3

About 2-tert-butyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid

2-tert-butyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid (PubChem CID 90374539) has the molecular formula C19H23ClFN3O4 and a molecular weight of 411.86 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid
PubChem CID90374539
Molecular FormulaC19H23ClFN3O4
Molecular Weight411.86 g/mol
Exact Mass411.14
IUPAC Name2-tert-butyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(F)(c2ncc(-c3cc(CO)on3)cc2Cl)CCN1C(=O)O
InChIInChI=1S/C19H23ClFN3O4/c1-18(2,3)15-8-19(21,4-5-24(15)17(26)27)16-13(20)6-11(9-22-16)14-7-12(10-25)28-23-14/h6-7,9,15,25H,4-5,8,10H2,1-3H3,(H,26,27)
InChIKeyGAFFBFCMNGWGNT-UHFFFAOYSA-N
XLogP4.24
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid (CID 90374539) is 2-tert-butyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid is CC(C)(C)C1CC(F)(c2ncc(-c3cc(CO)on3)cc2Cl)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid?
The InChIKey is GAFFBFCMNGWGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O4/c1-18(2,3)15-8-19(21,4-5-24(15)17(26)27)16-13(20)6-11(9-22-16)14-7-12(10-25)28-23-14/h6-7,9,15,25H,4-5,8,10H2,1-3H3,(H,26,27).
What are the key properties of 2-tert-butyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid?
2-tert-butyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid has a molecular weight of 411.86 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 90374539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).