ethyl 2-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-5-ethoxybenzoate

C19H25F2NO3 — CID 118897932

IUPACethyl 2-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-5-ethoxybenzoate
SMILESCCOC(=O)c1cc(OCC)c(N2CCC(F)(F)CC2)cc1C1CC1
InChIInChI=1S/C19H25F2NO3/c1-3-24-17-12-15(18(23)25-4-2)14(13-5-6-13)11-16(17)22-9-7-19(20,21)8-10-22/h11-13H,3-10H2,1-2H3
InChIKeyWBNAWERIOOURGA-UHFFFAOYSA-N
MW353.41 g/mol
LogP4.37
Rot. Bonds6

About ethyl 2-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-5-ethoxybenzoate

ethyl 2-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-5-ethoxybenzoate (PubChem CID 118897932) has the molecular formula C19H25F2NO3 and a molecular weight of 353.41 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-5-ethoxybenzoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-5-ethoxybenzoate
PubChem CID118897932
Molecular FormulaC19H25F2NO3
Molecular Weight353.41 g/mol
Exact Mass353.18
IUPAC Nameethyl 2-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-5-ethoxybenzoate
SMILESCCOC(=O)c1cc(OCC)c(N2CCC(F)(F)CC2)cc1C1CC1
InChIInChI=1S/C19H25F2NO3/c1-3-24-17-12-15(18(23)25-4-2)14(13-5-6-13)11-16(17)22-9-7-19(20,21)8-10-22/h11-13H,3-10H2,1-2H3
InChIKeyWBNAWERIOOURGA-UHFFFAOYSA-N
XLogP4.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyclopropyl-5-ethoxy-4-fluorobenzoate
CID 90422988
ethyl 2-cyclopropyl-4-fluorobenzoate
CID 150607366
ethyl 1-[2-[[5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 90423666
3-chloro-5-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-2-ethoxybenzaldehyde
CID 118897632
ethyl 2-amino-5-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932234
ethyl 2-cyclopropylbenzoate
CID 118105330
ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate
CID 121456257
ethyl 5-amino-2-(4-methoxypiperidin-1-yl)benzoate
CID 61305515
methyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate
CID 168515148
ethyl 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate
CID 75400034
ethyl 2-(4,4-difluoroazepan-1-yl)-1,7-naphthyridine-3-carboxylate
CID 169263973
ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate
CID 65286422

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-5-ethoxybenzoate?
The IUPAC name of ethyl 2-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-5-ethoxybenzoate (CID 118897932) is ethyl 2-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-5-ethoxybenzoate.
What is the SMILES notation for ethyl 2-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-5-ethoxybenzoate?
The canonical SMILES for ethyl 2-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-5-ethoxybenzoate is CCOC(=O)c1cc(OCC)c(N2CCC(F)(F)CC2)cc1C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-5-ethoxybenzoate?
The InChIKey is WBNAWERIOOURGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO3/c1-3-24-17-12-15(18(23)25-4-2)14(13-5-6-13)11-16(17)22-9-7-19(20,21)8-10-22/h11-13H,3-10H2,1-2H3.
What are the key properties of ethyl 2-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-5-ethoxybenzoate?
ethyl 2-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-5-ethoxybenzoate has a molecular weight of 353.41 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-5-ethoxybenzoate is sourced from PubChem (CID 118897932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).