methyl (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoate

C9H13F2NO2 — CID 172613818

IUPACmethyl (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoate
SMILESCOC(=O)/C=C/CN1CCC(F)(F)C1
InChIInChI=1S/C9H13F2NO2/c1-14-8(13)3-2-5-12-6-4-9(10,11)7-12/h2-3H,4-7H2,1H3/b3-2+
InChIKeyIIDHCNOOVROXFS-NSCUHMNNSA-N
MW205.20 g/mol
LogP1.06
Rot. Bonds3

About methyl (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoate

methyl (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoate (PubChem CID 172613818) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is methyl (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoate
PubChem CID172613818
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC Namemethyl (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoate
SMILESCOC(=O)/C=C/CN1CCC(F)(F)C1
InChIInChI=1S/C9H13F2NO2/c1-14-8(13)3-2-5-12-6-4-9(10,11)7-12/h2-3H,4-7H2,1H3/b3-2+
InChIKeyIIDHCNOOVROXFS-NSCUHMNNSA-N
XLogP1.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 51.06
H-Bond Donors ≤ 50
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-difluoropyrrolidin-1-yl)but-2-enoate?
The IUPAC name of methyl (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoate (CID 172613818) is methyl (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoate?
The canonical SMILES for methyl (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoate is COC(=O)/C=C/CN1CCC(F)(F)C1.
What is the InChIKey of methyl (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoate?
The InChIKey is IIDHCNOOVROXFS-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H13F2NO2/c1-14-8(13)3-2-5-12-6-4-9(10,11)7-12/h2-3H,4-7H2,1H3/b3-2+.
What are the key properties of methyl (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoate?
methyl (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoate has a molecular weight of 205.20 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoate is sourced from PubChem (CID 172613818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).