methyl (2S,4S)-4-fluoro-2-heptylpiperidine-1-carboxylate

C14H26FNO2 — CID 67877769

IUPACmethyl (2S,4S)-4-fluoro-2-heptylpiperidine-1-carboxylate
SMILESCCCCCCC[C@H]1C[C@@H](F)CCN1C(=O)OC
InChIInChI=1S/C14H26FNO2/c1-3-4-5-6-7-8-13-11-12(15)9-10-16(13)14(17)18-2/h12-13H,3-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyQLYIPSRJPIWADG-STQMWFEESA-N
MW259.36 g/mol
LogP3.92
Rot. Bonds6

About methyl (2S,4S)-4-fluoro-2-heptylpiperidine-1-carboxylate

methyl (2S,4S)-4-fluoro-2-heptylpiperidine-1-carboxylate (PubChem CID 67877769) has the molecular formula C14H26FNO2 and a molecular weight of 259.36 g/mol. Its IUPAC name is methyl (2S,4S)-4-fluoro-2-heptylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-fluoro-2-heptylpiperidine-1-carboxylate
PubChem CID67877769
Molecular FormulaC14H26FNO2
Molecular Weight259.36 g/mol
Exact Mass259.19
IUPAC Namemethyl (2S,4S)-4-fluoro-2-heptylpiperidine-1-carboxylate
SMILESCCCCCCC[C@H]1C[C@@H](F)CCN1C(=O)OC
InChIInChI=1S/C14H26FNO2/c1-3-4-5-6-7-8-13-11-12(15)9-10-16(13)14(17)18-2/h12-13H,3-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyQLYIPSRJPIWADG-STQMWFEESA-N
XLogP3.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S,4S)-4-fluoro-2-heptylpiperidine-1-carboxylate?
The IUPAC name of methyl (2S,4S)-4-fluoro-2-heptylpiperidine-1-carboxylate (CID 67877769) is methyl (2S,4S)-4-fluoro-2-heptylpiperidine-1-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-fluoro-2-heptylpiperidine-1-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-fluoro-2-heptylpiperidine-1-carboxylate is CCCCCCC[C@H]1C[C@@H](F)CCN1C(=O)OC.
What is the InChIKey of methyl (2S,4S)-4-fluoro-2-heptylpiperidine-1-carboxylate?
The InChIKey is QLYIPSRJPIWADG-STQMWFEESA-N. The full InChI is InChI=1S/C14H26FNO2/c1-3-4-5-6-7-8-13-11-12(15)9-10-16(13)14(17)18-2/h12-13H,3-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of methyl (2S,4S)-4-fluoro-2-heptylpiperidine-1-carboxylate?
methyl (2S,4S)-4-fluoro-2-heptylpiperidine-1-carboxylate has a molecular weight of 259.36 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-fluoro-2-heptylpiperidine-1-carboxylate is sourced from PubChem (CID 67877769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).