tert-butyl 4,4-difluoro-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate

C14H21F2NO4 — CID 121483137

IUPACtert-butyl 4,4-difluoro-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)/C(C)=C/C1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21F2NO4/c1-9(11(18)20-5)6-10-7-14(15,16)8-17(10)12(19)21-13(2,3)4/h6,10H,7-8H2,1-5H3/b9-6+
InChIKeyCGVVWDIBGOWIBT-RMKNXTFCSA-N
MW305.32 g/mol
LogP2.75
Rot. Bonds2

About tert-butyl 4,4-difluoro-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl 4,4-difluoro-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 121483137) has the molecular formula C14H21F2NO4 and a molecular weight of 305.32 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID121483137
Molecular FormulaC14H21F2NO4
Molecular Weight305.32 g/mol
Exact Mass305.14
IUPAC Nametert-butyl 4,4-difluoro-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)/C(C)=C/C1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21F2NO4/c1-9(11(18)20-5)6-10-7-14(15,16)8-17(10)12(19)21-13(2,3)4/h6,10H,7-8H2,1-5H3/b9-6+
InChIKeyCGVVWDIBGOWIBT-RMKNXTFCSA-N
XLogP2.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl 4,4-difluoro-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate (CID 121483137) is tert-butyl 4,4-difluoro-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate is COC(=O)/C(C)=C/C1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4,4-difluoro-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is CGVVWDIBGOWIBT-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H21F2NO4/c1-9(11(18)20-5)6-10-7-14(15,16)8-17(10)12(19)21-13(2,3)4/h6,10H,7-8H2,1-5H3/b9-6+.
What are the key properties of tert-butyl 4,4-difluoro-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl 4,4-difluoro-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 305.32 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-2-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 121483137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).