propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate

C11H20F3N3O2 — CID 109471253

IUPACpropan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC(C)C)NCCC(F)(F)F
InChIInChI=1S/C11H20F3N3O2/c1-8(2)19-9(18)4-6-16-10(15-3)17-7-5-11(12,13)14/h8H,4-7H2,1-3H3,(H2,15,16,17)
InChIKeyKHSSSJTTYIJYOC-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.45
Rot. Bonds6

About propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate

propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate (PubChem CID 109471253) has the molecular formula C11H20F3N3O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate
PubChem CID109471253
Molecular FormulaC11H20F3N3O2
Molecular Weight283.29 g/mol
Exact Mass283.15
IUPAC Namepropan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC(C)C)NCCC(F)(F)F
InChIInChI=1S/C11H20F3N3O2/c1-8(2)19-9(18)4-6-16-10(15-3)17-7-5-11(12,13)14/h8H,4-7H2,1-3H3,(H2,15,16,17)
InChIKeyKHSSSJTTYIJYOC-UHFFFAOYSA-N
XLogP1.45
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate (CID 109471253) is propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate is C/N=C(\NCCC(=O)OC(C)C)NCCC(F)(F)F.
What is the InChIKey of propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate?
The InChIKey is KHSSSJTTYIJYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O2/c1-8(2)19-9(18)4-6-16-10(15-3)17-7-5-11(12,13)14/h8H,4-7H2,1-3H3,(H2,15,16,17).
What are the key properties of propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate?
propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate has a molecular weight of 283.29 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate is sourced from PubChem (CID 109471253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).