methyl 1-[[2-fluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclobutane-1-carboxylate

C17H20FNO4 — CID 177295405

IUPACmethyl 1-[[2-fluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclobutane-1-carboxylate
SMILESCOC(=O)/C=C/c1ccc(CNC2(C(=O)OC)CCC2)c(F)c1
InChIInChI=1S/C17H20FNO4/c1-22-15(20)7-5-12-4-6-13(14(18)10-12)11-19-17(8-3-9-17)16(21)23-2/h4-7,10,19H,3,8-9,11H2,1-2H3/b7-5+
InChIKeyYDXOQBKYMKPMBP-FNORWQNLSA-N
MW321.35 g/mol
LogP2.20
Rot. Bonds6

About methyl 1-[[2-fluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclobutane-1-carboxylate

methyl 1-[[2-fluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclobutane-1-carboxylate (PubChem CID 177295405) has the molecular formula C17H20FNO4 and a molecular weight of 321.35 g/mol. Its IUPAC name is methyl 1-[[2-fluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-fluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclobutane-1-carboxylate
PubChem CID177295405
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Namemethyl 1-[[2-fluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclobutane-1-carboxylate
SMILESCOC(=O)/C=C/c1ccc(CNC2(C(=O)OC)CCC2)c(F)c1
InChIInChI=1S/C17H20FNO4/c1-22-15(20)7-5-12-4-6-13(14(18)10-12)11-19-17(8-3-9-17)16(21)23-2/h4-7,10,19H,3,8-9,11H2,1-2H3/b7-5+
InChIKeyYDXOQBKYMKPMBP-FNORWQNLSA-N
XLogP2.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
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-[[2-fluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[[2-fluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclobutane-1-carboxylate (CID 177295405) is methyl 1-[[2-fluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-fluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-fluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclobutane-1-carboxylate is COC(=O)/C=C/c1ccc(CNC2(C(=O)OC)CCC2)c(F)c1.
What is the InChIKey of methyl 1-[[2-fluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclobutane-1-carboxylate?
The InChIKey is YDXOQBKYMKPMBP-FNORWQNLSA-N. The full InChI is InChI=1S/C17H20FNO4/c1-22-15(20)7-5-12-4-6-13(14(18)10-12)11-19-17(8-3-9-17)16(21)23-2/h4-7,10,19H,3,8-9,11H2,1-2H3/b7-5+.
What are the key properties of methyl 1-[[2-fluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclobutane-1-carboxylate?
methyl 1-[[2-fluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclobutane-1-carboxylate has a molecular weight of 321.35 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-fluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methylamino]cyclobutane-1-carboxylate is sourced from PubChem (CID 177295405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).