methyl (E)-4-[3-(3,3-difluorocyclobutyl)propanoylamino]but-2-enoate

C12H17F2NO3 — CID 167966677

IUPACmethyl (E)-4-[3-(3,3-difluorocyclobutyl)propanoylamino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)CCC1CC(F)(F)C1
InChIInChI=1S/C12H17F2NO3/c1-18-11(17)3-2-6-15-10(16)5-4-9-7-12(13,14)8-9/h2-3,9H,4-8H2,1H3,(H,15,16)/b3-2+
InChIKeyFRBVAMTUVDSSIP-NSCUHMNNSA-N
MW261.27 g/mol
LogP1.66
Rot. Bonds6

About methyl (E)-4-[3-(3,3-difluorocyclobutyl)propanoylamino]but-2-enoate

methyl (E)-4-[3-(3,3-difluorocyclobutyl)propanoylamino]but-2-enoate (PubChem CID 167966677) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is methyl (E)-4-[3-(3,3-difluorocyclobutyl)propanoylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[3-(3,3-difluorocyclobutyl)propanoylamino]but-2-enoate
PubChem CID167966677
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Namemethyl (E)-4-[3-(3,3-difluorocyclobutyl)propanoylamino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)CCC1CC(F)(F)C1
InChIInChI=1S/C12H17F2NO3/c1-18-11(17)3-2-6-15-10(16)5-4-9-7-12(13,14)8-9/h2-3,9H,4-8H2,1H3,(H,15,16)/b3-2+
InChIKeyFRBVAMTUVDSSIP-NSCUHMNNSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-4-[3-(3,3-difluorocyclobutyl)propanoylamino]but-2-enoate?
The IUPAC name of methyl (E)-4-[3-(3,3-difluorocyclobutyl)propanoylamino]but-2-enoate (CID 167966677) is methyl (E)-4-[3-(3,3-difluorocyclobutyl)propanoylamino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[3-(3,3-difluorocyclobutyl)propanoylamino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[3-(3,3-difluorocyclobutyl)propanoylamino]but-2-enoate is COC(=O)/C=C/CNC(=O)CCC1CC(F)(F)C1.
What is the InChIKey of methyl (E)-4-[3-(3,3-difluorocyclobutyl)propanoylamino]but-2-enoate?
The InChIKey is FRBVAMTUVDSSIP-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H17F2NO3/c1-18-11(17)3-2-6-15-10(16)5-4-9-7-12(13,14)8-9/h2-3,9H,4-8H2,1H3,(H,15,16)/b3-2+.
What are the key properties of methyl (E)-4-[3-(3,3-difluorocyclobutyl)propanoylamino]but-2-enoate?
methyl (E)-4-[3-(3,3-difluorocyclobutyl)propanoylamino]but-2-enoate has a molecular weight of 261.27 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[3-(3,3-difluorocyclobutyl)propanoylamino]but-2-enoate is sourced from PubChem (CID 167966677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).