1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate

C12H18ClF2NO4 — CID 165438866

IUPAC1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OCCl)C(F)(F)C1
InChIInChI=1S/C12H18ClF2NO4/c1-11(2,3)20-10(18)16-5-4-8(9(17)19-7-13)12(14,15)6-16/h8H,4-7H2,1-3H3
InChIKeyDLNXVXQGBZJAFO-UHFFFAOYSA-N
MW313.73 g/mol
LogP2.62
Rot. Bonds2

About 1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate (PubChem CID 165438866) has the molecular formula C12H18ClF2NO4 and a molecular weight of 313.73 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate
PubChem CID165438866
Molecular FormulaC12H18ClF2NO4
Molecular Weight313.73 g/mol
Exact Mass313.09
IUPAC Name1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OCCl)C(F)(F)C1
InChIInChI=1S/C12H18ClF2NO4/c1-11(2,3)20-10(18)16-5-4-8(9(17)19-7-13)12(14,15)6-16/h8H,4-7H2,1-3H3
InChIKeyDLNXVXQGBZJAFO-UHFFFAOYSA-N
XLogP2.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.73
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate
CID 122199555
(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 (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049
tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate
CID 124703542
tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 134542927
tert-butyl 3,3-difluoro-4-[methyl(oxolan-3-yl)carbamoyl]piperidine-1-carboxylate
CID 136542993
(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 97290598
tert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate
CID 162725814
tert-butyl 4-[2-(chloromethoxycarbonyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 165439091
1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate
CID 171393356

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate (CID 165438866) is 1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)OCCl)C(F)(F)C1.
What is the InChIKey of 1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate?
The InChIKey is DLNXVXQGBZJAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClF2NO4/c1-11(2,3)20-10(18)16-5-4-8(9(17)19-7-13)12(14,15)6-16/h8H,4-7H2,1-3H3.
What are the key properties of 1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate has a molecular weight of 313.73 g/mol, XLogP of 2.62, 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-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate is sourced from PubChem (CID 165438866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).