ethyl 4-[(3,4-difluorobenzoyl)-methylamino]piperidine-1-carboxylate

C16H20F2N2O3 — CID 110868280

IUPACethyl 4-[(3,4-difluorobenzoyl)-methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(C)C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H20F2N2O3/c1-3-23-16(22)20-8-6-12(7-9-20)19(2)15(21)11-4-5-13(17)14(18)10-11/h4-5,10,12H,3,6-9H2,1-2H3
InChIKeyZKZDFHJZPYWCIS-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.66
Rot. Bonds3

About ethyl 4-[(3,4-difluorobenzoyl)-methylamino]piperidine-1-carboxylate

ethyl 4-[(3,4-difluorobenzoyl)-methylamino]piperidine-1-carboxylate (PubChem CID 110868280) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is ethyl 4-[(3,4-difluorobenzoyl)-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3,4-difluorobenzoyl)-methylamino]piperidine-1-carboxylate
PubChem CID110868280
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Nameethyl 4-[(3,4-difluorobenzoyl)-methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(C)C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H20F2N2O3/c1-3-23-16(22)20-8-6-12(7-9-20)19(2)15(21)11-4-5-13(17)14(18)10-11/h4-5,10,12H,3,6-9H2,1-2H3
InChIKeyZKZDFHJZPYWCIS-UHFFFAOYSA-N
XLogP2.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[1,3-benzodioxole-5-carbonyl(methyl)amino]piperidine-1-carboxylate
CID 110866788
N-(4-aminocyclohexyl)-3,4-difluoro-N-methylbenzamide
CID 79121547
ethyl 2-[cyclopropyl-(3,4-difluorobenzoyl)amino]acetate
CID 61410094
N-[4-(ethylamino)cyclohexyl]-3,4-difluoro-N-methylbenzamide
CID 79116508
3-amino-N-(1-ethylpiperidin-4-yl)-4-fluoro-N-methylbenzamide
CID 43574421
3-amino-N-cyclobutyl-4-fluoro-N-methylbenzamide
CID 115739588
ethyl 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 143591988
N-[2-(dimethylamino)ethyl]-3,4-difluoro-N-(oxan-4-yl)benzamide
CID 90607041
ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate
CID 115909453
N-cyclohexyl-4-fluoro-N-methyl-3-sulfanylbenzamide
CID 107020889
N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3,4-difluoro-N-methylbenzamide
CID 165361669
3,4-difluoro-N-(2-hydroxycyclohexyl)-N-methylbenzamide
CID 102635266

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,4-difluorobenzoyl)-methylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(3,4-difluorobenzoyl)-methylamino]piperidine-1-carboxylate (CID 110868280) is ethyl 4-[(3,4-difluorobenzoyl)-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3,4-difluorobenzoyl)-methylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3,4-difluorobenzoyl)-methylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(C)C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of ethyl 4-[(3,4-difluorobenzoyl)-methylamino]piperidine-1-carboxylate?
The InChIKey is ZKZDFHJZPYWCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-3-23-16(22)20-8-6-12(7-9-20)19(2)15(21)11-4-5-13(17)14(18)10-11/h4-5,10,12H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-[(3,4-difluorobenzoyl)-methylamino]piperidine-1-carboxylate?
ethyl 4-[(3,4-difluorobenzoyl)-methylamino]piperidine-1-carboxylate has a molecular weight of 326.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,4-difluorobenzoyl)-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 110868280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).