ethyl 2,5-diamino-2-(difluoromethyl)-4-methylpent-3-enoate

C9H16F2N2O2 — CID 54362010

IUPACethyl 2,5-diamino-2-(difluoromethyl)-4-methylpent-3-enoate
SMILESCCOC(=O)C(N)(C=C(C)CN)C(F)F
InChIInChI=1S/C9H16F2N2O2/c1-3-15-8(14)9(13,7(10)11)4-6(2)5-12/h4,7H,3,5,12-13H2,1-2H3
InChIKeyUNDQZKIAFHAORY-UHFFFAOYSA-N
MW222.23 g/mol
LogP0.42
Rot. Bonds5

About ethyl 2,5-diamino-2-(difluoromethyl)-4-methylpent-3-enoate

ethyl 2,5-diamino-2-(difluoromethyl)-4-methylpent-3-enoate (PubChem CID 54362010) has the molecular formula C9H16F2N2O2 and a molecular weight of 222.23 g/mol. Its IUPAC name is ethyl 2,5-diamino-2-(difluoromethyl)-4-methylpent-3-enoate.

Molecular Properties

Compound Nameethyl 2,5-diamino-2-(difluoromethyl)-4-methylpent-3-enoate
PubChem CID54362010
Molecular FormulaC9H16F2N2O2
Molecular Weight222.23 g/mol
Exact Mass222.12
IUPAC Nameethyl 2,5-diamino-2-(difluoromethyl)-4-methylpent-3-enoate
SMILESCCOC(=O)C(N)(C=C(C)CN)C(F)F
InChIInChI=1S/C9H16F2N2O2/c1-3-15-8(14)9(13,7(10)11)4-6(2)5-12/h4,7H,3,5,12-13H2,1-2H3
InChIKeyUNDQZKIAFHAORY-UHFFFAOYSA-N
XLogP0.42
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 50.42
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 2,5-diamino-2-(difluoromethyl)-4-methylpent-3-enoate?
The IUPAC name of ethyl 2,5-diamino-2-(difluoromethyl)-4-methylpent-3-enoate (CID 54362010) is ethyl 2,5-diamino-2-(difluoromethyl)-4-methylpent-3-enoate.
What is the SMILES notation for ethyl 2,5-diamino-2-(difluoromethyl)-4-methylpent-3-enoate?
The canonical SMILES for ethyl 2,5-diamino-2-(difluoromethyl)-4-methylpent-3-enoate is CCOC(=O)C(N)(C=C(C)CN)C(F)F.
What is the InChIKey of ethyl 2,5-diamino-2-(difluoromethyl)-4-methylpent-3-enoate?
The InChIKey is UNDQZKIAFHAORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O2/c1-3-15-8(14)9(13,7(10)11)4-6(2)5-12/h4,7H,3,5,12-13H2,1-2H3.
What are the key properties of ethyl 2,5-diamino-2-(difluoromethyl)-4-methylpent-3-enoate?
ethyl 2,5-diamino-2-(difluoromethyl)-4-methylpent-3-enoate has a molecular weight of 222.23 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-diamino-2-(difluoromethyl)-4-methylpent-3-enoate is sourced from PubChem (CID 54362010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).