4-O-fluoro 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate

C9H10FNO5 — CID 145264547

IUPAC4-O-fluoro 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate
SMILESC=CC(=O)NCCOC(=O)/C=C/C(=O)OF
InChIInChI=1S/C9H10FNO5/c1-2-7(12)11-5-6-15-8(13)3-4-9(14)16-10/h2-4H,1,5-6H2,(H,11,12)/b4-3+
InChIKeyRRTZPAOTODKGSQ-ONEGZZNKSA-N
MW231.18 g/mol
LogP-0.18
Rot. Bonds6

About 4-O-fluoro 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate

4-O-fluoro 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate (PubChem CID 145264547) has the molecular formula C9H10FNO5 and a molecular weight of 231.18 g/mol. Its IUPAC name is 4-O-fluoro 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-fluoro 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate
PubChem CID145264547
Molecular FormulaC9H10FNO5
Molecular Weight231.18 g/mol
Exact Mass231.05
IUPAC Name4-O-fluoro 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate
SMILESC=CC(=O)NCCOC(=O)/C=C/C(=O)OF
InChIInChI=1S/C9H10FNO5/c1-2-7(12)11-5-6-15-8(13)3-4-9(14)16-10/h2-4H,1,5-6H2,(H,11,12)/b4-3+
InChIKeyRRTZPAOTODKGSQ-ONEGZZNKSA-N
XLogP-0.18
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-fluoro 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-fluoro 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate (CID 145264547) is 4-O-fluoro 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-fluoro 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-fluoro 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate is C=CC(=O)NCCOC(=O)/C=C/C(=O)OF.
What is the InChIKey of 4-O-fluoro 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate?
The InChIKey is RRTZPAOTODKGSQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H10FNO5/c1-2-7(12)11-5-6-15-8(13)3-4-9(14)16-10/h2-4H,1,5-6H2,(H,11,12)/b4-3+.
What are the key properties of 4-O-fluoro 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate?
4-O-fluoro 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate has a molecular weight of 231.18 g/mol, XLogP of -0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-fluoro 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 145264547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).