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

C19H23ClFN3O4 — CID 71042740

IUPACtert-butyl 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2ncc(-c3cc(CO)on3)cc2Cl)CC1
InChIInChI=1S/C19H23ClFN3O4/c1-18(2,3)27-17(26)24-6-4-19(21,5-7-24)16-14(20)8-12(10-22-16)15-9-13(11-25)28-23-15/h8-10,25H,4-7,11H2,1-3H3
InChIKeyRUBYWNFSRUHJLQ-UHFFFAOYSA-N
MW411.86 g/mol
LogP4.08
Rot. Bonds3

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

tert-butyl 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 71042740) has the molecular formula C19H23ClFN3O4 and a molecular weight of 411.86 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate
PubChem CID71042740
Molecular FormulaC19H23ClFN3O4
Molecular Weight411.86 g/mol
Exact Mass411.14
IUPAC Nametert-butyl 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2ncc(-c3cc(CO)on3)cc2Cl)CC1
InChIInChI=1S/C19H23ClFN3O4/c1-18(2,3)27-17(26)24-6-4-19(21,5-7-24)16-14(20)8-12(10-22-16)15-9-13(11-25)28-23-15/h8-10,25H,4-7,11H2,1-3H3
InChIKeyRUBYWNFSRUHJLQ-UHFFFAOYSA-N
XLogP4.08
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate (CID 71042740) is tert-butyl 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(c2ncc(-c3cc(CO)on3)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is RUBYWNFSRUHJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O4/c1-18(2,3)27-17(26)24-6-4-19(21,5-7-24)16-14(20)8-12(10-22-16)15-9-13(11-25)28-23-15/h8-10,25H,4-7,11H2,1-3H3.
What are the key properties of tert-butyl 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 411.86 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 71042740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).