tert-butyl 4-(3-chloro-5-formyl-2-pyridinyl)-4-fluoropiperidine-1-carboxylate

C16H20ClFN2O3 — CID 89216573

IUPACtert-butyl 4-(3-chloro-5-formyl-2-pyridinyl)-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2ncc(C=O)cc2Cl)CC1
InChIInChI=1S/C16H20ClFN2O3/c1-15(2,3)23-14(22)20-6-4-16(18,5-7-20)13-12(17)8-11(10-21)9-19-13/h8-10H,4-7H2,1-3H3
InChIKeyHKRHBEJIFOYLSN-UHFFFAOYSA-N
MW342.80 g/mol
LogP3.74
Rot. Bonds2

About tert-butyl 4-(3-chloro-5-formyl-2-pyridinyl)-4-fluoropiperidine-1-carboxylate

tert-butyl 4-(3-chloro-5-formyl-2-pyridinyl)-4-fluoropiperidine-1-carboxylate (PubChem CID 89216573) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is tert-butyl 4-(3-chloro-5-formyl-2-pyridinyl)-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-chloro-5-formyl-2-pyridinyl)-4-fluoropiperidine-1-carboxylate
PubChem CID89216573
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Nametert-butyl 4-(3-chloro-5-formyl-2-pyridinyl)-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2ncc(C=O)cc2Cl)CC1
InChIInChI=1S/C16H20ClFN2O3/c1-15(2,3)23-14(22)20-6-4-16(18,5-7-20)13-12(17)8-11(10-21)9-19-13/h8-10H,4-7H2,1-3H3
InChIKeyHKRHBEJIFOYLSN-UHFFFAOYSA-N
XLogP3.74
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chloro-5-formyl-2-pyridinyl)-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-chloro-5-formyl-2-pyridinyl)-4-fluoropiperidine-1-carboxylate (CID 89216573) is tert-butyl 4-(3-chloro-5-formyl-2-pyridinyl)-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-chloro-5-formyl-2-pyridinyl)-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-chloro-5-formyl-2-pyridinyl)-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(c2ncc(C=O)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-(3-chloro-5-formyl-2-pyridinyl)-4-fluoropiperidine-1-carboxylate?
The InChIKey is HKRHBEJIFOYLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c1-15(2,3)23-14(22)20-6-4-16(18,5-7-20)13-12(17)8-11(10-21)9-19-13/h8-10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(3-chloro-5-formyl-2-pyridinyl)-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-(3-chloro-5-formyl-2-pyridinyl)-4-fluoropiperidine-1-carboxylate has a molecular weight of 342.80 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chloro-5-formyl-2-pyridinyl)-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 89216573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).