ethyl 3-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine-4-carboxylate

C19H27F2NO3 — CID 90795494

IUPACethyl 3-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(COC(C)(C)C)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C19H27F2NO3/c1-5-24-18(23)14-8-9-22(12-25-19(2,3)4)11-15(14)13-6-7-16(20)17(21)10-13/h6-7,10,14-15H,5,8-9,11-12H2,1-4H3
InChIKeyIKRRSEXCAZDBFV-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.71
Rot. Bonds5

About ethyl 3-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine-4-carboxylate

ethyl 3-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine-4-carboxylate (PubChem CID 90795494) has the molecular formula C19H27F2NO3 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl 3-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine-4-carboxylate
PubChem CID90795494
Molecular FormulaC19H27F2NO3
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Nameethyl 3-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(COC(C)(C)C)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C19H27F2NO3/c1-5-24-18(23)14-8-9-22(12-25-19(2,3)4)11-15(14)13-6-7-16(20)17(21)10-13/h6-7,10,14-15H,5,8-9,11-12H2,1-4H3
InChIKeyIKRRSEXCAZDBFV-UHFFFAOYSA-N
XLogP3.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 3-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine-4-carboxylate (CID 90795494) is ethyl 3-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 3-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 3-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(COC(C)(C)C)CC1c1ccc(F)c(F)c1.
What is the InChIKey of ethyl 3-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine-4-carboxylate?
The InChIKey is IKRRSEXCAZDBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2NO3/c1-5-24-18(23)14-8-9-22(12-25-19(2,3)4)11-15(14)13-6-7-16(20)17(21)10-13/h6-7,10,14-15H,5,8-9,11-12H2,1-4H3.
What are the key properties of ethyl 3-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine-4-carboxylate?
ethyl 3-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine-4-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine-4-carboxylate is sourced from PubChem (CID 90795494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).