[(3S,4S)-4-ethenylpiperidin-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate

C16H17F2N3O3 — CID 89105356

IUPAC[(3S,4S)-4-ethenylpiperidin-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate
SMILESC=C[C@@H]1CCNC[C@H]1OC(=O)c1n[nH]c2ccc(OC(F)F)cc12
InChIInChI=1S/C16H17F2N3O3/c1-2-9-5-6-19-8-13(9)24-15(22)14-11-7-10(23-16(17)18)3-4-12(11)20-21-14/h2-4,7,9,13,16,19H,1,5-6,8H2,(H,20,21)/t9-,13-/m1/s1
InChIKeyDPAJEFVYKIMNSL-NOZJJQNGSA-N
MW337.33 g/mol
LogP2.49
Rot. Bonds5

About [(3S,4S)-4-ethenylpiperidin-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate

[(3S,4S)-4-ethenylpiperidin-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate (PubChem CID 89105356) has the molecular formula C16H17F2N3O3 and a molecular weight of 337.33 g/mol. Its IUPAC name is [(3S,4S)-4-ethenylpiperidin-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[(3S,4S)-4-ethenylpiperidin-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate
PubChem CID89105356
Molecular FormulaC16H17F2N3O3
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name[(3S,4S)-4-ethenylpiperidin-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate
SMILESC=C[C@@H]1CCNC[C@H]1OC(=O)c1n[nH]c2ccc(OC(F)F)cc12
InChIInChI=1S/C16H17F2N3O3/c1-2-9-5-6-19-8-13(9)24-15(22)14-11-7-10(23-16(17)18)3-4-12(11)20-21-14/h2-4,7,9,13,16,19H,1,5-6,8H2,(H,20,21)/t9-,13-/m1/s1
InChIKeyDPAJEFVYKIMNSL-NOZJJQNGSA-N
XLogP2.49
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-ethenylpiperidin-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate?
The IUPAC name of [(3S,4S)-4-ethenylpiperidin-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate (CID 89105356) is [(3S,4S)-4-ethenylpiperidin-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate.
What is the SMILES notation for [(3S,4S)-4-ethenylpiperidin-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate?
The canonical SMILES for [(3S,4S)-4-ethenylpiperidin-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate is C=C[C@@H]1CCNC[C@H]1OC(=O)c1n[nH]c2ccc(OC(F)F)cc12.
What is the InChIKey of [(3S,4S)-4-ethenylpiperidin-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate?
The InChIKey is DPAJEFVYKIMNSL-NOZJJQNGSA-N. The full InChI is InChI=1S/C16H17F2N3O3/c1-2-9-5-6-19-8-13(9)24-15(22)14-11-7-10(23-16(17)18)3-4-12(11)20-21-14/h2-4,7,9,13,16,19H,1,5-6,8H2,(H,20,21)/t9-,13-/m1/s1.
What are the key properties of [(3S,4S)-4-ethenylpiperidin-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate?
[(3S,4S)-4-ethenylpiperidin-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate has a molecular weight of 337.33 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-ethenylpiperidin-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate is sourced from PubChem (CID 89105356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).