tert-butyl 4-[3-[4-(ethylcarbamoyl)-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate

C22H32F2N2O4 — CID 59234081

IUPACtert-butyl 4-[3-[4-(ethylcarbamoyl)-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate
SMILESCCNC(=O)c1c(F)cc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C22H32F2N2O4/c1-5-25-20(27)19-17(23)13-16(14-18(19)24)29-12-6-7-15-8-10-26(11-9-15)21(28)30-22(2,3)4/h13-15H,5-12H2,1-4H3,(H,25,27)
InChIKeyDYHUZLCXVRRVJJ-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.52
Rot. Bonds7

About tert-butyl 4-[3-[4-(ethylcarbamoyl)-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-(ethylcarbamoyl)-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate (PubChem CID 59234081) has the molecular formula C22H32F2N2O4 and a molecular weight of 426.50 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(ethylcarbamoyl)-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-(ethylcarbamoyl)-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate
PubChem CID59234081
Molecular FormulaC22H32F2N2O4
Molecular Weight426.50 g/mol
Exact Mass426.23
IUPAC Nametert-butyl 4-[3-[4-(ethylcarbamoyl)-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate
SMILESCCNC(=O)c1c(F)cc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C22H32F2N2O4/c1-5-25-20(27)19-17(23)13-16(14-18(19)24)29-12-6-7-15-8-10-26(11-9-15)21(28)30-22(2,3)4/h13-15H,5-12H2,1-4H3,(H,25,27)
InChIKeyDYHUZLCXVRRVJJ-UHFFFAOYSA-N
XLogP4.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-(ethylcarbamoyl)-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-(ethylcarbamoyl)-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate (CID 59234081) is tert-butyl 4-[3-[4-(ethylcarbamoyl)-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-(ethylcarbamoyl)-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-(ethylcarbamoyl)-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate is CCNC(=O)c1c(F)cc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1F.
What is the InChIKey of tert-butyl 4-[3-[4-(ethylcarbamoyl)-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate?
The InChIKey is DYHUZLCXVRRVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N2O4/c1-5-25-20(27)19-17(23)13-16(14-18(19)24)29-12-6-7-15-8-10-26(11-9-15)21(28)30-22(2,3)4/h13-15H,5-12H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl 4-[3-[4-(ethylcarbamoyl)-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-(ethylcarbamoyl)-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate has a molecular weight of 426.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-(ethylcarbamoyl)-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 59234081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).