methyl 2,5-diamino-2-(difluoromethyl)pent-3-enoate

C7H12F2N2O2 — CID 54031973

IUPACmethyl 2,5-diamino-2-(difluoromethyl)pent-3-enoate
SMILESCOC(=O)C(N)(C=CCN)C(F)F
InChIInChI=1S/C7H12F2N2O2/c1-13-6(12)7(11,5(8)9)3-2-4-10/h2-3,5H,4,10-11H2,1H3
InChIKeyLGGAUEWIRVKGOO-UHFFFAOYSA-N
MW194.18 g/mol
LogP-0.36
Rot. Bonds4

About methyl 2,5-diamino-2-(difluoromethyl)pent-3-enoate

methyl 2,5-diamino-2-(difluoromethyl)pent-3-enoate (PubChem CID 54031973) has the molecular formula C7H12F2N2O2 and a molecular weight of 194.18 g/mol. Its IUPAC name is methyl 2,5-diamino-2-(difluoromethyl)pent-3-enoate.

Molecular Properties

Compound Namemethyl 2,5-diamino-2-(difluoromethyl)pent-3-enoate
PubChem CID54031973
Molecular FormulaC7H12F2N2O2
Molecular Weight194.18 g/mol
Exact Mass194.09
IUPAC Namemethyl 2,5-diamino-2-(difluoromethyl)pent-3-enoate
SMILESCOC(=O)C(N)(C=CCN)C(F)F
InChIInChI=1S/C7H12F2N2O2/c1-13-6(12)7(11,5(8)9)3-2-4-10/h2-3,5H,4,10-11H2,1H3
InChIKeyLGGAUEWIRVKGOO-UHFFFAOYSA-N
XLogP-0.36
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 5-0.36
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 methyl 2,5-diamino-2-(difluoromethyl)pent-3-enoate?
The IUPAC name of methyl 2,5-diamino-2-(difluoromethyl)pent-3-enoate (CID 54031973) is methyl 2,5-diamino-2-(difluoromethyl)pent-3-enoate.
What is the SMILES notation for methyl 2,5-diamino-2-(difluoromethyl)pent-3-enoate?
The canonical SMILES for methyl 2,5-diamino-2-(difluoromethyl)pent-3-enoate is COC(=O)C(N)(C=CCN)C(F)F.
What is the InChIKey of methyl 2,5-diamino-2-(difluoromethyl)pent-3-enoate?
The InChIKey is LGGAUEWIRVKGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N2O2/c1-13-6(12)7(11,5(8)9)3-2-4-10/h2-3,5H,4,10-11H2,1H3.
What are the key properties of methyl 2,5-diamino-2-(difluoromethyl)pent-3-enoate?
methyl 2,5-diamino-2-(difluoromethyl)pent-3-enoate has a molecular weight of 194.18 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-diamino-2-(difluoromethyl)pent-3-enoate is sourced from PubChem (CID 54031973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).