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

C15H17ClFNO4 — CID 86646599

IUPACdimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)OC)C(c2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H17ClFNO4/c1-21-14(19)9-5-6-18(15(20)22-2)13(7-9)11-4-3-10(17)8-12(11)16/h3-4,8-9,13H,5-7H2,1-2H3
InChIKeyBRYYESSFTHZQEG-UHFFFAOYSA-N
MW329.75 g/mol
LogP3.17
Rot. Bonds2

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

dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate (PubChem CID 86646599) has the molecular formula C15H17ClFNO4 and a molecular weight of 329.75 g/mol. Its IUPAC name is dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate
PubChem CID86646599
Molecular FormulaC15H17ClFNO4
Molecular Weight329.75 g/mol
Exact Mass329.08
IUPAC Namedimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)OC)C(c2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H17ClFNO4/c1-21-14(19)9-5-6-18(15(20)22-2)13(7-9)11-4-3-10(17)8-12(11)16/h3-4,8-9,13H,5-7H2,1-2H3
InChIKeyBRYYESSFTHZQEG-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 ≤ 500329.75
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-(2-chloro-6-fluorobenzyl)-4-piperidinecarboxylate
CID 723339
Ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 1094120
Isonipecotic acid, N-(2-fluoro-3-chlorobenzoyl)-, octyl ester
CID 91737611
Isonipecotic acid, N-(2-fluoro-3-chlorobenzoyl)-, nonyl ester
CID 91738812
Ethyl 1-(2-chloro-6-fluorobenzoyl)piperidine-4-carboxylate
CID 2813096
Ethyl 1-(2-chloro-6-fluorobenzyl)-2-piperidinecarboxylate
CID 5333483
2-(3,4-Difluorophenyl)-1-(methoxycarbonyl)piperidine-4-carboxylic acid
CID 66731555
Methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate
CID 66731613
1-(Methoxycarbonyl)-2-(3-(trifluoromethyl)phenyl)piperidine-4-carboxylic acid
CID 66731634
1-(Methoxycarbonyl)-2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid
CID 66731649
2-(4-Chloro-3,5-difluoro-phenyl)-1-(methoxycarbonyl)piperidine-4-carboxylic acid
CID 66731660
2-(4-Chloro-3-fluorophenyl)-1-(methoxycarbonyl)piperidine-4-carboxylic acid
CID 66731663

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate (CID 86646599) is dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate is COC(=O)C1CCN(C(=O)OC)C(c2ccc(F)cc2Cl)C1.
What is the InChIKey of dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate?
The InChIKey is BRYYESSFTHZQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO4/c1-21-14(19)9-5-6-18(15(20)22-2)13(7-9)11-4-3-10(17)8-12(11)16/h3-4,8-9,13H,5-7H2,1-2H3.
What are the key properties of dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate?
dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate has a molecular weight of 329.75 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-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 86646599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).