ethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate

C8H15FN2O2 — CID 6438751

IUPACethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate
SMILESCCOC(=O)C(N)(/C=C/CN)CF
InChIInChI=1S/C8H15FN2O2/c1-2-13-7(12)8(11,6-9)4-3-5-10/h3-4H,2,5-6,10-11H2,1H3/b4-3+
InChIKeyRQVGWIPBGFYUQU-ONEGZZNKSA-N
MW190.22 g/mol
LogP-0.27
Rot. Bonds5

About ethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate

ethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate (PubChem CID 6438751) has the molecular formula C8H15FN2O2 and a molecular weight of 190.22 g/mol. Its IUPAC name is ethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate
PubChem CID6438751
Molecular FormulaC8H15FN2O2
Molecular Weight190.22 g/mol
Exact Mass190.11
IUPAC Nameethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate
SMILESCCOC(=O)C(N)(/C=C/CN)CF
InChIInChI=1S/C8H15FN2O2/c1-2-13-7(12)8(11,6-9)4-3-5-10/h3-4H,2,5-6,10-11H2,1H3/b4-3+
InChIKeyRQVGWIPBGFYUQU-ONEGZZNKSA-N
XLogP-0.27
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate?
The IUPAC name of ethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate (CID 6438751) is ethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate.
What is the SMILES notation for ethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate?
The canonical SMILES for ethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate is CCOC(=O)C(N)(/C=C/CN)CF.
What is the InChIKey of ethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate?
The InChIKey is RQVGWIPBGFYUQU-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H15FN2O2/c1-2-13-7(12)8(11,6-9)4-3-5-10/h3-4H,2,5-6,10-11H2,1H3/b4-3+.
What are the key properties of ethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate?
ethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate has a molecular weight of 190.22 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate is sourced from PubChem (CID 6438751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).