tert-butyl 3-fluoro-5-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 5-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate

C35H61F2N3O12 — CID 158824274

IUPACtert-butyl 3-fluoro-5-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 5-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC(CO)C1.COC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1.COC(=O)C1CC(O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20FNO4.C12H21NO5.C11H20FNO3/c1-12(2,3)18-11(16)14-6-8(10(15)17-4)5-9(13)7-14;1-12(2,3)18-11(16)13-6-8(10(15)17-4)5-9(14)7-13;1-11(2,3)16-10(15)13-5-8(7-14)4-9(12)6-13/h8-9H,5-7H2,1-4H3;8-9,14H,5-7H2,1-4H3;8-9,14H,4-7H2,1-3H3
InChIKeyIWGJSPMDTOHQPV-UHFFFAOYSA-N
MW753.88 g/mol
LogP4.11
Rot. Bonds3

About tert-butyl 3-fluoro-5-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 5-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate

tert-butyl 3-fluoro-5-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 5-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate (PubChem CID 158824274) has the molecular formula C35H61F2N3O12 and a molecular weight of 753.88 g/mol. Its IUPAC name is tert-butyl 3-fluoro-5-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 5-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-5-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 5-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate
PubChem CID158824274
Molecular FormulaC35H61F2N3O12
Molecular Weight753.88 g/mol
Exact Mass753.42
IUPAC Nametert-butyl 3-fluoro-5-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 5-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC(CO)C1.COC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1.COC(=O)C1CC(O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20FNO4.C12H21NO5.C11H20FNO3/c1-12(2,3)18-11(16)14-6-8(10(15)17-4)5-9(13)7-14;1-12(2,3)18-11(16)13-6-8(10(15)17-4)5-9(14)7-13;1-11(2,3)16-10(15)13-5-8(7-14)4-9(12)6-13/h8-9H,5-7H2,1-4H3;8-9,14H,5-7H2,1-4H3;8-9,14H,4-7H2,1-3H3
InChIKeyIWGJSPMDTOHQPV-UHFFFAOYSA-N
XLogP4.11
TPSA181.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.88
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-5-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 5-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate?
The IUPAC name of tert-butyl 3-fluoro-5-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 5-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate (CID 158824274) is tert-butyl 3-fluoro-5-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 5-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-5-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 5-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate?
The canonical SMILES for tert-butyl 3-fluoro-5-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 5-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate is CC(C)(C)OC(=O)N1CC(F)CC(CO)C1.COC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1.COC(=O)C1CC(O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-fluoro-5-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 5-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate?
The InChIKey is IWGJSPMDTOHQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO4.C12H21NO5.C11H20FNO3/c1-12(2,3)18-11(16)14-6-8(10(15)17-4)5-9(13)7-14;1-12(2,3)18-11(16)13-6-8(10(15)17-4)5-9(14)7-13;1-11(2,3)16-10(15)13-5-8(7-14)4-9(12)6-13/h8-9H,5-7H2,1-4H3;8-9,14H,5-7H2,1-4H3;8-9,14H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-fluoro-5-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 5-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate?
tert-butyl 3-fluoro-5-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 5-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate has a molecular weight of 753.88 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-5-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 5-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate is sourced from PubChem (CID 158824274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).