ethyl 1-(2,6-difluorobenzoyl)-3-methylpiperidine-3-carboxylate

C16H19F2NO3 — CID 46943904

IUPACethyl 1-(2,6-difluorobenzoyl)-3-methylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCCN(C(=O)c2c(F)cccc2F)C1
InChIInChI=1S/C16H19F2NO3/c1-3-22-15(21)16(2)8-5-9-19(10-16)14(20)13-11(17)6-4-7-12(13)18/h4,6-7H,3,5,8-10H2,1-2H3
InChIKeyYHMJHEBVYYNGQR-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.77
Rot. Bonds3

About ethyl 1-(2,6-difluorobenzoyl)-3-methylpiperidine-3-carboxylate

ethyl 1-(2,6-difluorobenzoyl)-3-methylpiperidine-3-carboxylate (PubChem CID 46943904) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is ethyl 1-(2,6-difluorobenzoyl)-3-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,6-difluorobenzoyl)-3-methylpiperidine-3-carboxylate
PubChem CID46943904
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Nameethyl 1-(2,6-difluorobenzoyl)-3-methylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCCN(C(=O)c2c(F)cccc2F)C1
InChIInChI=1S/C16H19F2NO3/c1-3-22-15(21)16(2)8-5-9-19(10-16)14(20)13-11(17)6-4-7-12(13)18/h4,6-7H,3,5,8-10H2,1-2H3
InChIKeyYHMJHEBVYYNGQR-UHFFFAOYSA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,6-difluorobenzoyl)-3-methylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2,6-difluorobenzoyl)-3-methylpiperidine-3-carboxylate (CID 46943904) is ethyl 1-(2,6-difluorobenzoyl)-3-methylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,6-difluorobenzoyl)-3-methylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2,6-difluorobenzoyl)-3-methylpiperidine-3-carboxylate is CCOC(=O)C1(C)CCCN(C(=O)c2c(F)cccc2F)C1.
What is the InChIKey of ethyl 1-(2,6-difluorobenzoyl)-3-methylpiperidine-3-carboxylate?
The InChIKey is YHMJHEBVYYNGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-3-22-15(21)16(2)8-5-9-19(10-16)14(20)13-11(17)6-4-7-12(13)18/h4,6-7H,3,5,8-10H2,1-2H3.
What are the key properties of ethyl 1-(2,6-difluorobenzoyl)-3-methylpiperidine-3-carboxylate?
ethyl 1-(2,6-difluorobenzoyl)-3-methylpiperidine-3-carboxylate has a molecular weight of 311.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,6-difluorobenzoyl)-3-methylpiperidine-3-carboxylate is sourced from PubChem (CID 46943904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).