methyl 1-but-2-ynoyl-5,5-difluoropiperidine-3-carboxylate

C11H13F2NO3 — CID 166410496

IUPACmethyl 1-but-2-ynoyl-5,5-difluoropiperidine-3-carboxylate
SMILESCC#CC(=O)N1CC(C(=O)OC)CC(F)(F)C1
InChIInChI=1S/C11H13F2NO3/c1-3-4-9(15)14-6-8(10(16)17-2)5-11(12,13)7-14/h8H,5-7H2,1-2H3
InChIKeyHEHGGEKHJRPDJF-UHFFFAOYSA-N
MW245.22 g/mol
LogP0.67
Rot. Bonds1

About methyl 1-but-2-ynoyl-5,5-difluoropiperidine-3-carboxylate

methyl 1-but-2-ynoyl-5,5-difluoropiperidine-3-carboxylate (PubChem CID 166410496) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is methyl 1-but-2-ynoyl-5,5-difluoropiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-but-2-ynoyl-5,5-difluoropiperidine-3-carboxylate
PubChem CID166410496
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Namemethyl 1-but-2-ynoyl-5,5-difluoropiperidine-3-carboxylate
SMILESCC#CC(=O)N1CC(C(=O)OC)CC(F)(F)C1
InChIInChI=1S/C11H13F2NO3/c1-3-4-9(15)14-6-8(10(16)17-2)5-11(12,13)7-14/h8H,5-7H2,1-2H3
InChIKeyHEHGGEKHJRPDJF-UHFFFAOYSA-N
XLogP0.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-but-2-ynoyl-5,5-difluoropiperidine-3-carboxylate?
The IUPAC name of methyl 1-but-2-ynoyl-5,5-difluoropiperidine-3-carboxylate (CID 166410496) is methyl 1-but-2-ynoyl-5,5-difluoropiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-but-2-ynoyl-5,5-difluoropiperidine-3-carboxylate?
The canonical SMILES for methyl 1-but-2-ynoyl-5,5-difluoropiperidine-3-carboxylate is CC#CC(=O)N1CC(C(=O)OC)CC(F)(F)C1.
What is the InChIKey of methyl 1-but-2-ynoyl-5,5-difluoropiperidine-3-carboxylate?
The InChIKey is HEHGGEKHJRPDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-3-4-9(15)14-6-8(10(16)17-2)5-11(12,13)7-14/h8H,5-7H2,1-2H3.
What are the key properties of methyl 1-but-2-ynoyl-5,5-difluoropiperidine-3-carboxylate?
methyl 1-but-2-ynoyl-5,5-difluoropiperidine-3-carboxylate has a molecular weight of 245.22 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-but-2-ynoyl-5,5-difluoropiperidine-3-carboxylate is sourced from PubChem (CID 166410496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).