2-[(4,4-difluorocyclohexyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid

C15H23F2NO4 — CID 66731611

IUPAC2-[(4,4-difluorocyclohexyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
SMILESCOC(=O)N1CCC(C(=O)O)CC1CC1CCC(F)(F)CC1
InChIInChI=1S/C15H23F2NO4/c1-22-14(21)18-7-4-11(13(19)20)9-12(18)8-10-2-5-15(16,17)6-3-10/h10-12H,2-9H2,1H3,(H,19,20)
InChIKeyFEJLHMFVRAPYID-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.13
Rot. Bonds3

About 2-[(4,4-difluorocyclohexyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid

2-[(4,4-difluorocyclohexyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid (PubChem CID 66731611) has the molecular formula C15H23F2NO4 and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-[(4,4-difluorocyclohexyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4,4-difluorocyclohexyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
PubChem CID66731611
Molecular FormulaC15H23F2NO4
Molecular Weight319.35 g/mol
Exact Mass319.16
IUPAC Name2-[(4,4-difluorocyclohexyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
SMILESCOC(=O)N1CCC(C(=O)O)CC1CC1CCC(F)(F)CC1
InChIInChI=1S/C15H23F2NO4/c1-22-14(21)18-7-4-11(13(19)20)9-12(18)8-10-2-5-15(16,17)6-3-10/h10-12H,2-9H2,1H3,(H,19,20)
InChIKeyFEJLHMFVRAPYID-UHFFFAOYSA-N
XLogP3.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluorocyclohexyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid?
The IUPAC name of 2-[(4,4-difluorocyclohexyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid (CID 66731611) is 2-[(4,4-difluorocyclohexyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 2-[(4,4-difluorocyclohexyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid?
The canonical SMILES for 2-[(4,4-difluorocyclohexyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid is COC(=O)N1CCC(C(=O)O)CC1CC1CCC(F)(F)CC1.
What is the InChIKey of 2-[(4,4-difluorocyclohexyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid?
The InChIKey is FEJLHMFVRAPYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO4/c1-22-14(21)18-7-4-11(13(19)20)9-12(18)8-10-2-5-15(16,17)6-3-10/h10-12H,2-9H2,1H3,(H,19,20).
What are the key properties of 2-[(4,4-difluorocyclohexyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid?
2-[(4,4-difluorocyclohexyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid has a molecular weight of 319.35 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluorocyclohexyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66731611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).