dimethyl 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylate

C15H16ClF2NO4 — CID 66734743

IUPACdimethyl 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)OC)C(c2cc(F)c(Cl)c(F)c2)C1
InChIInChI=1S/C15H16ClF2NO4/c1-22-14(20)8-3-4-19(15(21)23-2)12(7-8)9-5-10(17)13(16)11(18)6-9/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyGABCAAMKRMNLIC-UHFFFAOYSA-N
MW347.75 g/mol
LogP3.31
Rot. Bonds2

About dimethyl 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylate

dimethyl 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylate (PubChem CID 66734743) has the molecular formula C15H16ClF2NO4 and a molecular weight of 347.75 g/mol. Its IUPAC name is dimethyl 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylate
PubChem CID66734743
Molecular FormulaC15H16ClF2NO4
Molecular Weight347.75 g/mol
Exact Mass347.07
IUPAC Namedimethyl 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)OC)C(c2cc(F)c(Cl)c(F)c2)C1
InChIInChI=1S/C15H16ClF2NO4/c1-22-14(20)8-3-4-19(15(21)23-2)12(7-8)9-5-10(17)13(16)11(18)6-9/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyGABCAAMKRMNLIC-UHFFFAOYSA-N
XLogP3.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(3,4,5-trifluorophenyl)piperidine-1,4-dicarboxylate
CID 66734904
dimethyl 2-(3,5-dichlorophenyl)piperidine-1,4-dicarboxylate
CID 68503986
dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 158130940
dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66734931
methyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 131730423
dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride
CID 162092676
methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 66731733
dimethyl 2-(4-methylsulfonylphenyl)piperidine-1,4-dicarboxylate;methyl 2-(4-methylsulfonylphenyl)piperidine-4-carboxylate;hydrochloride
CID 159146206
methyl (2R,4S)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 154715478
2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66731655
dimethyl (2S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-2,4-dicarboxylate
CID 129471513
dimethyl 2-[(3,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate;methyl 2-[(3,5-difluorophenyl)methyl]piperidine-4-carboxylate
CID 160853085

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylate (CID 66734743) is dimethyl 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylate is COC(=O)C1CCN(C(=O)OC)C(c2cc(F)c(Cl)c(F)c2)C1.
What is the InChIKey of dimethyl 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylate?
The InChIKey is GABCAAMKRMNLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2NO4/c1-22-14(20)8-3-4-19(15(21)23-2)12(7-8)9-5-10(17)13(16)11(18)6-9/h5-6,8,12H,3-4,7H2,1-2H3.
What are the key properties of dimethyl 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylate?
dimethyl 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylate has a molecular weight of 347.75 g/mol, XLogP of 3.31, 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-3,5-difluorophenyl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 66734743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).