tert-butyl 2,5-difluoro-3-(6-methoxy-3-pyridinyl)-3-methylpiperidine-4-carboxylate

C17H24F2N2O3 — CID 175468401

IUPACtert-butyl 2,5-difluoro-3-(6-methoxy-3-pyridinyl)-3-methylpiperidine-4-carboxylate
SMILESCOc1ccc(C2(C)C(F)NCC(F)C2C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C17H24F2N2O3/c1-16(2,3)24-14(22)13-11(18)9-21-15(19)17(13,4)10-6-7-12(23-5)20-8-10/h6-8,11,13,15,21H,9H2,1-5H3
InChIKeyONOKUVPAMJIZRB-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.54
Rot. Bonds3

About tert-butyl 2,5-difluoro-3-(6-methoxy-3-pyridinyl)-3-methylpiperidine-4-carboxylate

tert-butyl 2,5-difluoro-3-(6-methoxy-3-pyridinyl)-3-methylpiperidine-4-carboxylate (PubChem CID 175468401) has the molecular formula C17H24F2N2O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is tert-butyl 2,5-difluoro-3-(6-methoxy-3-pyridinyl)-3-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5-difluoro-3-(6-methoxy-3-pyridinyl)-3-methylpiperidine-4-carboxylate
PubChem CID175468401
Molecular FormulaC17H24F2N2O3
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Nametert-butyl 2,5-difluoro-3-(6-methoxy-3-pyridinyl)-3-methylpiperidine-4-carboxylate
SMILESCOc1ccc(C2(C)C(F)NCC(F)C2C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C17H24F2N2O3/c1-16(2,3)24-14(22)13-11(18)9-21-15(19)17(13,4)10-6-7-12(23-5)20-8-10/h6-8,11,13,15,21H,9H2,1-5H3
InChIKeyONOKUVPAMJIZRB-UHFFFAOYSA-N
XLogP2.54
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-difluoro-3-(6-methoxy-3-pyridinyl)-3-methylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 2,5-difluoro-3-(6-methoxy-3-pyridinyl)-3-methylpiperidine-4-carboxylate (CID 175468401) is tert-butyl 2,5-difluoro-3-(6-methoxy-3-pyridinyl)-3-methylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 2,5-difluoro-3-(6-methoxy-3-pyridinyl)-3-methylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 2,5-difluoro-3-(6-methoxy-3-pyridinyl)-3-methylpiperidine-4-carboxylate is COc1ccc(C2(C)C(F)NCC(F)C2C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 2,5-difluoro-3-(6-methoxy-3-pyridinyl)-3-methylpiperidine-4-carboxylate?
The InChIKey is ONOKUVPAMJIZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O3/c1-16(2,3)24-14(22)13-11(18)9-21-15(19)17(13,4)10-6-7-12(23-5)20-8-10/h6-8,11,13,15,21H,9H2,1-5H3.
What are the key properties of tert-butyl 2,5-difluoro-3-(6-methoxy-3-pyridinyl)-3-methylpiperidine-4-carboxylate?
tert-butyl 2,5-difluoro-3-(6-methoxy-3-pyridinyl)-3-methylpiperidine-4-carboxylate has a molecular weight of 342.39 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-difluoro-3-(6-methoxy-3-pyridinyl)-3-methylpiperidine-4-carboxylate is sourced from PubChem (CID 175468401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).