methyl 1-[4,5-difluoro-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]piperidine-4-carboxylate

C20H25F2NO4 — CID 118551167

IUPACmethyl 1-[4,5-difluoro-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(F)c(F)cc2/C=C/C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H25F2NO4/c1-20(2,3)27-18(24)6-5-14-11-15(21)16(22)12-17(14)23-9-7-13(8-10-23)19(25)26-4/h5-6,11-13H,7-10H2,1-4H3/b6-5+
InChIKeyUYYSDXCDDAYPRG-AATRIKPKSA-N
MW381.42 g/mol
LogP3.71
Rot. Bonds4

About methyl 1-[4,5-difluoro-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]piperidine-4-carboxylate

methyl 1-[4,5-difluoro-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]piperidine-4-carboxylate (PubChem CID 118551167) has the molecular formula C20H25F2NO4 and a molecular weight of 381.42 g/mol. Its IUPAC name is methyl 1-[4,5-difluoro-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4,5-difluoro-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]piperidine-4-carboxylate
PubChem CID118551167
Molecular FormulaC20H25F2NO4
Molecular Weight381.42 g/mol
Exact Mass381.18
IUPAC Namemethyl 1-[4,5-difluoro-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(F)c(F)cc2/C=C/C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H25F2NO4/c1-20(2,3)27-18(24)6-5-14-11-15(21)16(22)12-17(14)23-9-7-13(8-10-23)19(25)26-4/h5-6,11-13H,7-10H2,1-4H3/b6-5+
InChIKeyUYYSDXCDDAYPRG-AATRIKPKSA-N
XLogP3.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4,5-difluoro-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4,5-difluoro-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]piperidine-4-carboxylate (CID 118551167) is methyl 1-[4,5-difluoro-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4,5-difluoro-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4,5-difluoro-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]piperidine-4-carboxylate is COC(=O)C1CCN(c2cc(F)c(F)cc2/C=C/C(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 1-[4,5-difluoro-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]piperidine-4-carboxylate?
The InChIKey is UYYSDXCDDAYPRG-AATRIKPKSA-N. The full InChI is InChI=1S/C20H25F2NO4/c1-20(2,3)27-18(24)6-5-14-11-15(21)16(22)12-17(14)23-9-7-13(8-10-23)19(25)26-4/h5-6,11-13H,7-10H2,1-4H3/b6-5+.
What are the key properties of methyl 1-[4,5-difluoro-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]piperidine-4-carboxylate?
methyl 1-[4,5-difluoro-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]piperidine-4-carboxylate has a molecular weight of 381.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4,5-difluoro-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 118551167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).