methyl 3-[4-(propan-2-ylamino)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate

C13H23F3N2O3 — CID 60946501

IUPACmethyl 3-[4-(propan-2-ylamino)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)CCCNC(C)C
InChIInChI=1S/C13H23F3N2O3/c1-10(2)17-7-4-5-11(19)18(9-13(14,15)16)8-6-12(20)21-3/h10,17H,4-9H2,1-3H3
InChIKeyQSOHSILIZYBXMB-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.72
Rot. Bonds9

About methyl 3-[4-(propan-2-ylamino)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[4-(propan-2-ylamino)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 60946501) has the molecular formula C13H23F3N2O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is methyl 3-[4-(propan-2-ylamino)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(propan-2-ylamino)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID60946501
Molecular FormulaC13H23F3N2O3
Molecular Weight312.33 g/mol
Exact Mass312.17
IUPAC Namemethyl 3-[4-(propan-2-ylamino)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)CCCNC(C)C
InChIInChI=1S/C13H23F3N2O3/c1-10(2)17-7-4-5-11(19)18(9-13(14,15)16)8-6-12(20)21-3/h10,17H,4-9H2,1-3H3
InChIKeyQSOHSILIZYBXMB-UHFFFAOYSA-N
XLogP1.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(propan-2-ylamino)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[4-(propan-2-ylamino)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate (CID 60946501) is methyl 3-[4-(propan-2-ylamino)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[4-(propan-2-ylamino)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[4-(propan-2-ylamino)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)CCCNC(C)C.
What is the InChIKey of methyl 3-[4-(propan-2-ylamino)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is QSOHSILIZYBXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O3/c1-10(2)17-7-4-5-11(19)18(9-13(14,15)16)8-6-12(20)21-3/h10,17H,4-9H2,1-3H3.
What are the key properties of methyl 3-[4-(propan-2-ylamino)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[4-(propan-2-ylamino)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 312.33 g/mol, XLogP of 1.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(propan-2-ylamino)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 60946501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).