ethane;ethyl 3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)propanoate;ethyl propanoate

C15H28F3NO5 — CID 177238998

IUPACethane;ethyl 3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)propanoate;ethyl propanoate
SMILESCC.CCOC(=O)CC.CCOC(=O)CC(=O)NC(C)C(F)(F)F
InChIInChI=1S/C8H12F3NO3.C5H10O2.C2H6/c1-3-15-7(14)4-6(13)12-5(2)8(9,10)11;1-3-5(6)7-4-2;1-2/h5H,3-4H2,1-2H3,(H,12,13);3-4H2,1-2H3;1-2H3
InChIKeySQEDIANUYYSKIK-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.99
Rot. Bonds6

About ethane;ethyl 3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)propanoate;ethyl propanoate

ethane;ethyl 3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)propanoate;ethyl propanoate (PubChem CID 177238998) has the molecular formula C15H28F3NO5 and a molecular weight of 359.39 g/mol. Its IUPAC name is ethane;ethyl 3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)propanoate;ethyl propanoate.

Molecular Properties

Compound Nameethane;ethyl 3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)propanoate;ethyl propanoate
PubChem CID177238998
Molecular FormulaC15H28F3NO5
Molecular Weight359.39 g/mol
Exact Mass359.19
IUPAC Nameethane;ethyl 3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)propanoate;ethyl propanoate
SMILESCC.CCOC(=O)CC.CCOC(=O)CC(=O)NC(C)C(F)(F)F
InChIInChI=1S/C8H12F3NO3.C5H10O2.C2H6/c1-3-15-7(14)4-6(13)12-5(2)8(9,10)11;1-3-5(6)7-4-2;1-2/h5H,3-4H2,1-2H3,(H,12,13);3-4H2,1-2H3;1-2H3
InChIKeySQEDIANUYYSKIK-UHFFFAOYSA-N
XLogP2.99
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)propanoate;ethyl propanoate?
The IUPAC name of ethane;ethyl 3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)propanoate;ethyl propanoate (CID 177238998) is ethane;ethyl 3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)propanoate;ethyl propanoate.
What is the SMILES notation for ethane;ethyl 3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)propanoate;ethyl propanoate?
The canonical SMILES for ethane;ethyl 3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)propanoate;ethyl propanoate is CC.CCOC(=O)CC.CCOC(=O)CC(=O)NC(C)C(F)(F)F.
What is the InChIKey of ethane;ethyl 3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)propanoate;ethyl propanoate?
The InChIKey is SQEDIANUYYSKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3.C5H10O2.C2H6/c1-3-15-7(14)4-6(13)12-5(2)8(9,10)11;1-3-5(6)7-4-2;1-2/h5H,3-4H2,1-2H3,(H,12,13);3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)propanoate;ethyl propanoate?
ethane;ethyl 3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)propanoate;ethyl propanoate has a molecular weight of 359.39 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-oxo-3-(1,1,1-trifluoropropan-2-ylamino)propanoate;ethyl propanoate is sourced from PubChem (CID 177238998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).