dimethyl 2-(4-chloro-3-fluorophenyl)piperidine-1,4-dicarboxylate

C15H17ClFNO4 — CID 66734519

IUPACdimethyl 2-(4-chloro-3-fluorophenyl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)OC)C(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H17ClFNO4/c1-21-14(19)10-5-6-18(15(20)22-2)13(8-10)9-3-4-11(16)12(17)7-9/h3-4,7,10,13H,5-6,8H2,1-2H3
InChIKeyZNOGMIKFJCPUGQ-UHFFFAOYSA-N
MW329.76 g/mol
LogP3.17
Rot. Bonds2

About dimethyl 2-(4-chloro-3-fluorophenyl)piperidine-1,4-dicarboxylate

dimethyl 2-(4-chloro-3-fluorophenyl)piperidine-1,4-dicarboxylate (PubChem CID 66734519) has the molecular formula C15H17ClFNO4 and a molecular weight of 329.76 g/mol. Its IUPAC name is dimethyl 2-(4-chloro-3-fluorophenyl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-chloro-3-fluorophenyl)piperidine-1,4-dicarboxylate
PubChem CID66734519
Molecular FormulaC15H17ClFNO4
Molecular Weight329.76 g/mol
Exact Mass329.08
IUPAC Namedimethyl 2-(4-chloro-3-fluorophenyl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)OC)C(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H17ClFNO4/c1-21-14(19)10-5-6-18(15(20)22-2)13(8-10)9-3-4-11(16)12(17)7-9/h3-4,7,10,13H,5-6,8H2,1-2H3
InChIKeyZNOGMIKFJCPUGQ-UHFFFAOYSA-N
XLogP3.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-chloro-3-fluorophenyl)piperidine-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(4-chloro-3-fluorophenyl)piperidine-1,4-dicarboxylate (CID 66734519) is dimethyl 2-(4-chloro-3-fluorophenyl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-chloro-3-fluorophenyl)piperidine-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-chloro-3-fluorophenyl)piperidine-1,4-dicarboxylate is COC(=O)C1CCN(C(=O)OC)C(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of dimethyl 2-(4-chloro-3-fluorophenyl)piperidine-1,4-dicarboxylate?
The InChIKey is ZNOGMIKFJCPUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO4/c1-21-14(19)10-5-6-18(15(20)22-2)13(8-10)9-3-4-11(16)12(17)7-9/h3-4,7,10,13H,5-6,8H2,1-2H3.
What are the key properties of dimethyl 2-(4-chloro-3-fluorophenyl)piperidine-1,4-dicarboxylate?
dimethyl 2-(4-chloro-3-fluorophenyl)piperidine-1,4-dicarboxylate has a molecular weight of 329.76 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-chloro-3-fluorophenyl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 66734519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).