dimethyl 2-[(4,4-difluorocyclohexyl)methyl]piperidine-1,4-dicarboxylate

C16H25F2NO4 — CID 66734830

IUPACdimethyl 2-[(4,4-difluorocyclohexyl)methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)OC)C(CC2CCC(F)(F)CC2)C1
InChIInChI=1S/C16H25F2NO4/c1-22-14(20)12-5-8-19(15(21)23-2)13(10-12)9-11-3-6-16(17,18)7-4-11/h11-13H,3-10H2,1-2H3
InChIKeyZOASWVPMROTWIJ-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.22
Rot. Bonds3

About dimethyl 2-[(4,4-difluorocyclohexyl)methyl]piperidine-1,4-dicarboxylate

dimethyl 2-[(4,4-difluorocyclohexyl)methyl]piperidine-1,4-dicarboxylate (PubChem CID 66734830) has the molecular formula C16H25F2NO4 and a molecular weight of 333.38 g/mol. Its IUPAC name is dimethyl 2-[(4,4-difluorocyclohexyl)methyl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(4,4-difluorocyclohexyl)methyl]piperidine-1,4-dicarboxylate
PubChem CID66734830
Molecular FormulaC16H25F2NO4
Molecular Weight333.38 g/mol
Exact Mass333.18
IUPAC Namedimethyl 2-[(4,4-difluorocyclohexyl)methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)OC)C(CC2CCC(F)(F)CC2)C1
InChIInChI=1S/C16H25F2NO4/c1-22-14(20)12-5-8-19(15(21)23-2)13(10-12)9-11-3-6-16(17,18)7-4-11/h11-13H,3-10H2,1-2H3
InChIKeyZOASWVPMROTWIJ-UHFFFAOYSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4,4-difluorocyclohexyl)methyl]piperidine-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(4,4-difluorocyclohexyl)methyl]piperidine-1,4-dicarboxylate (CID 66734830) is dimethyl 2-[(4,4-difluorocyclohexyl)methyl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(4,4-difluorocyclohexyl)methyl]piperidine-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(4,4-difluorocyclohexyl)methyl]piperidine-1,4-dicarboxylate is COC(=O)C1CCN(C(=O)OC)C(CC2CCC(F)(F)CC2)C1.
What is the InChIKey of dimethyl 2-[(4,4-difluorocyclohexyl)methyl]piperidine-1,4-dicarboxylate?
The InChIKey is ZOASWVPMROTWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NO4/c1-22-14(20)12-5-8-19(15(21)23-2)13(10-12)9-11-3-6-16(17,18)7-4-11/h11-13H,3-10H2,1-2H3.
What are the key properties of dimethyl 2-[(4,4-difluorocyclohexyl)methyl]piperidine-1,4-dicarboxylate?
dimethyl 2-[(4,4-difluorocyclohexyl)methyl]piperidine-1,4-dicarboxylate has a molecular weight of 333.38 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4,4-difluorocyclohexyl)methyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 66734830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).