ethyl 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoate

C12H18F3NO5 — CID 60795003

IUPACethyl 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CCC(=O)OC)CC(F)(F)F
InChIInChI=1S/C12H18F3NO5/c1-3-21-11(19)5-4-9(17)16(8-12(13,14)15)7-6-10(18)20-2/h3-8H2,1-2H3
InChIKeyXKMCHQKLDDNNQB-UHFFFAOYSA-N
MW313.27 g/mol
LogP1.28
Rot. Bonds8

About ethyl 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoate

ethyl 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoate (PubChem CID 60795003) has the molecular formula C12H18F3NO5 and a molecular weight of 313.27 g/mol. Its IUPAC name is ethyl 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
PubChem CID60795003
Molecular FormulaC12H18F3NO5
Molecular Weight313.27 g/mol
Exact Mass313.11
IUPAC Nameethyl 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CCC(=O)OC)CC(F)(F)F
InChIInChI=1S/C12H18F3NO5/c1-3-21-11(19)5-4-9(17)16(8-12(13,14)15)7-6-10(18)20-2/h3-8H2,1-2H3
InChIKeyXKMCHQKLDDNNQB-UHFFFAOYSA-N
XLogP1.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoate (CID 60795003) is ethyl 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CCC(=O)OC)CC(F)(F)F.
What is the InChIKey of ethyl 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
The InChIKey is XKMCHQKLDDNNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO5/c1-3-21-11(19)5-4-9(17)16(8-12(13,14)15)7-6-10(18)20-2/h3-8H2,1-2H3.
What are the key properties of ethyl 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
ethyl 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoate has a molecular weight of 313.27 g/mol, XLogP of 1.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 60795003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).