1-O-tert-butyl 4-O-methyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate

C13H22FNO4 — CID 84810703

IUPAC1-O-tert-butyl 4-O-methyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C13H22FNO4/c1-12(2,3)19-11(17)15-7-6-13(4,9(14)8-15)10(16)18-5/h9H,6-8H2,1-5H3
InChIKeyCAKNIZOKYBAPGU-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.14
Rot. Bonds1

About 1-O-tert-butyl 4-O-methyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate (PubChem CID 84810703) has the molecular formula C13H22FNO4 and a molecular weight of 275.32 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate
PubChem CID84810703
Molecular FormulaC13H22FNO4
Molecular Weight275.32 g/mol
Exact Mass275.15
IUPAC Name1-O-tert-butyl 4-O-methyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C13H22FNO4/c1-12(2,3)19-11(17)15-7-6-13(4,9(14)8-15)10(16)18-5/h9H,6-8H2,1-5H3
InChIKeyCAKNIZOKYBAPGU-UHFFFAOYSA-N
XLogP2.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 392870
CID 392870
CID 392871
CID 392871
CID 2758812
CID 2758812
CID 23282848
CID 23282848
CID 16218276
CID 16218276
CID 17983139
CID 17983139
CID 21050397
CID 21050397
CID 21882576
CID 21882576
CID 22169097
CID 22169097
CID 22248051
CID 22248051
CID 25418822
CID 25418822
CID 57741706
CID 57741706

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate (CID 84810703) is 1-O-tert-butyl 4-O-methyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate is COC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1F.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate?
The InChIKey is CAKNIZOKYBAPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO4/c1-12(2,3)19-11(17)15-7-6-13(4,9(14)8-15)10(16)18-5/h9H,6-8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate has a molecular weight of 275.32 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 84810703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).