1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate

C13H21F2NO4 — CID 122199555

IUPAC1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C13H21F2NO4/c1-5-19-10(17)9-6-7-16(8-13(9,14)15)11(18)20-12(2,3)4/h9H,5-8H2,1-4H3
InChIKeyVAUFIYFDCANVBM-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.44
Rot. Bonds2

About 1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate (PubChem CID 122199555) has the molecular formula C13H21F2NO4 and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate
PubChem CID122199555
Molecular FormulaC13H21F2NO4
Molecular Weight293.31 g/mol
Exact Mass293.14
IUPAC Name1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C13H21F2NO4/c1-5-19-10(17)9-6-7-16(8-13(9,14)15)11(18)20-12(2,3)4/h9H,5-8H2,1-4H3
InChIKeyVAUFIYFDCANVBM-UHFFFAOYSA-N
XLogP2.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate
CID 165438866
(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 162368152
tert-butyl (4R)-4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 97289962
tert-butyl 4-[(2-ethoxycarbonyl-1-methylcyclopropyl)methoxy]piperidine-1-carboxylate
CID 129278282
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
2-O-tert-butyl 9-O-ethyl 2,7-diazaspiro[4.4]nonane-2,9-dicarboxylate
CID 71305548
2-O-ethyl 1-O-methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopropane-1,2-dicarboxylate
CID 177211824
2-O-tert-butyl 9-O-ethyl (5R,9R)-2,7-diazaspiro[4.4]nonane-2,9-dicarboxylate
CID 97111372
tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049
1-O-tert-butyl 4-O-ethyl 3-methoxypiperidine-1,4-dicarboxylate
CID 67333652
3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 129389769
6-O-tert-butyl 8-O-ethyl 6-azaspiro[3.4]octane-6,8-dicarboxylate
CID 127264203

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate (CID 122199555) is 1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate is CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate?
The InChIKey is VAUFIYFDCANVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO4/c1-5-19-10(17)9-6-7-16(8-13(9,14)15)11(18)20-12(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate has a molecular weight of 293.31 g/mol, XLogP of 2.44, 2 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-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate is sourced from PubChem (CID 122199555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).