methyl 4-(5,5-difluoropentyl)piperidine-2-carboxylate

C12H21F2NO2 — CID 21076064

IUPACmethyl 4-(5,5-difluoropentyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CC(CCCCC(F)F)CCN1
InChIInChI=1S/C12H21F2NO2/c1-17-12(16)10-8-9(6-7-15-10)4-2-3-5-11(13)14/h9-11,15H,2-8H2,1H3
InChIKeyJRVPVUITCATUGU-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.35
Rot. Bonds6

About methyl 4-(5,5-difluoropentyl)piperidine-2-carboxylate

methyl 4-(5,5-difluoropentyl)piperidine-2-carboxylate (PubChem CID 21076064) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is methyl 4-(5,5-difluoropentyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5,5-difluoropentyl)piperidine-2-carboxylate
PubChem CID21076064
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Namemethyl 4-(5,5-difluoropentyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CC(CCCCC(F)F)CCN1
InChIInChI=1S/C12H21F2NO2/c1-17-12(16)10-8-9(6-7-15-10)4-2-3-5-11(13)14/h9-11,15H,2-8H2,1H3
InChIKeyJRVPVUITCATUGU-UHFFFAOYSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,5-difluoropentyl)piperidine-2-carboxylate?
The IUPAC name of methyl 4-(5,5-difluoropentyl)piperidine-2-carboxylate (CID 21076064) is methyl 4-(5,5-difluoropentyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl 4-(5,5-difluoropentyl)piperidine-2-carboxylate?
The canonical SMILES for methyl 4-(5,5-difluoropentyl)piperidine-2-carboxylate is COC(=O)C1CC(CCCCC(F)F)CCN1.
What is the InChIKey of methyl 4-(5,5-difluoropentyl)piperidine-2-carboxylate?
The InChIKey is JRVPVUITCATUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2/c1-17-12(16)10-8-9(6-7-15-10)4-2-3-5-11(13)14/h9-11,15H,2-8H2,1H3.
What are the key properties of methyl 4-(5,5-difluoropentyl)piperidine-2-carboxylate?
methyl 4-(5,5-difluoropentyl)piperidine-2-carboxylate has a molecular weight of 249.30 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5,5-difluoropentyl)piperidine-2-carboxylate is sourced from PubChem (CID 21076064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).