1-O-tert-butyl 3-O-methyl 3-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C35H59F2N3O12 — CID 158065945

IUPAC1-O-tert-butyl 3-O-methyl 3-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(F)(C(=O)O)C1.COC(=O)C1(F)CCCN(C(=O)OC(C)(C)C)C1.COC(=O)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20FNO4.C12H21NO4.C11H18FNO4/c1-11(2,3)18-10(16)14-7-5-6-12(13,8-14)9(15)17-4;1-12(2,3)17-11(15)13-7-5-6-9(8-13)10(14)16-4;1-10(2,3)17-9(16)13-6-4-5-11(12,7-13)8(14)15/h5-8H2,1-4H3;9H,5-8H2,1-4H3;4-7H2,1-3H3,(H,14,15)
InChIKeyFLFLKRJQYORLFV-UHFFFAOYSA-N
MW751.86 g/mol
LogP5.52
Rot. Bonds3

About 1-O-tert-butyl 3-O-methyl 3-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

1-O-tert-butyl 3-O-methyl 3-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 158065945) has the molecular formula C35H59F2N3O12 and a molecular weight of 751.86 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 3-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID158065945
Molecular FormulaC35H59F2N3O12
Molecular Weight751.86 g/mol
Exact Mass751.41
IUPAC Name1-O-tert-butyl 3-O-methyl 3-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(F)(C(=O)O)C1.COC(=O)C1(F)CCCN(C(=O)OC(C)(C)C)C1.COC(=O)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20FNO4.C12H21NO4.C11H18FNO4/c1-11(2,3)18-10(16)14-7-5-6-12(13,8-14)9(15)17-4;1-12(2,3)17-11(15)13-7-5-6-9(8-13)10(14)16-4;1-10(2,3)17-9(16)13-6-4-5-11(12,7-13)8(14)15/h5-8H2,1-4H3;9H,5-8H2,1-4H3;4-7H2,1-3H3,(H,14,15)
InChIKeyFLFLKRJQYORLFV-UHFFFAOYSA-N
XLogP5.52
TPSA178.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.86
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 3-O-methyl 3-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 158065945) is 1-O-tert-butyl 3-O-methyl 3-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCCC(F)(C(=O)O)C1.COC(=O)C1(F)CCCN(C(=O)OC(C)(C)C)C1.COC(=O)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is FLFLKRJQYORLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO4.C12H21NO4.C11H18FNO4/c1-11(2,3)18-10(16)14-7-5-6-12(13,8-14)9(15)17-4;1-12(2,3)17-11(15)13-7-5-6-9(8-13)10(14)16-4;1-10(2,3)17-9(16)13-6-4-5-11(12,7-13)8(14)15/h5-8H2,1-4H3;9H,5-8H2,1-4H3;4-7H2,1-3H3,(H,14,15).
What are the key properties of 1-O-tert-butyl 3-O-methyl 3-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
1-O-tert-butyl 3-O-methyl 3-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 751.86 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 3-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 158065945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).