ethyl 1-(2,6-difluoro-3-methylbenzoyl)-3-methylpiperidine-3-carboxylate

C17H21F2NO3 — CID 46948000

IUPACethyl 1-(2,6-difluoro-3-methylbenzoyl)-3-methylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCCN(C(=O)c2c(F)ccc(C)c2F)C1
InChIInChI=1S/C17H21F2NO3/c1-4-23-16(22)17(3)8-5-9-20(10-17)15(21)13-12(18)7-6-11(2)14(13)19/h6-7H,4-5,8-10H2,1-3H3
InChIKeyRYMKKOADOHIVPW-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.08
Rot. Bonds3

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

ethyl 1-(2,6-difluoro-3-methylbenzoyl)-3-methylpiperidine-3-carboxylate (PubChem CID 46948000) has the molecular formula C17H21F2NO3 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl 1-(2,6-difluoro-3-methylbenzoyl)-3-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,6-difluoro-3-methylbenzoyl)-3-methylpiperidine-3-carboxylate
PubChem CID46948000
Molecular FormulaC17H21F2NO3
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Nameethyl 1-(2,6-difluoro-3-methylbenzoyl)-3-methylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCCN(C(=O)c2c(F)ccc(C)c2F)C1
InChIInChI=1S/C17H21F2NO3/c1-4-23-16(22)17(3)8-5-9-20(10-17)15(21)13-12(18)7-6-11(2)14(13)19/h6-7H,4-5,8-10H2,1-3H3
InChIKeyRYMKKOADOHIVPW-UHFFFAOYSA-N
XLogP3.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.08
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-difluoro-3-methylbenzoyl)-3-methylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2,6-difluoro-3-methylbenzoyl)-3-methylpiperidine-3-carboxylate (CID 46948000) is ethyl 1-(2,6-difluoro-3-methylbenzoyl)-3-methylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,6-difluoro-3-methylbenzoyl)-3-methylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2,6-difluoro-3-methylbenzoyl)-3-methylpiperidine-3-carboxylate is CCOC(=O)C1(C)CCCN(C(=O)c2c(F)ccc(C)c2F)C1.
What is the InChIKey of ethyl 1-(2,6-difluoro-3-methylbenzoyl)-3-methylpiperidine-3-carboxylate?
The InChIKey is RYMKKOADOHIVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-4-23-16(22)17(3)8-5-9-20(10-17)15(21)13-12(18)7-6-11(2)14(13)19/h6-7H,4-5,8-10H2,1-3H3.
What are the key properties of ethyl 1-(2,6-difluoro-3-methylbenzoyl)-3-methylpiperidine-3-carboxylate?
ethyl 1-(2,6-difluoro-3-methylbenzoyl)-3-methylpiperidine-3-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 3.08, 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-difluoro-3-methylbenzoyl)-3-methylpiperidine-3-carboxylate is sourced from PubChem (CID 46948000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).