ethyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxoazetidine-2-carboxylate

C9H11F3N2O4 — CID 19748811

IUPACethyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)C1NC(=O)C1N(C)C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O4/c1-3-18-7(16)4-5(6(15)13-4)14(2)8(17)9(10,11)12/h4-5H,3H2,1-2H3,(H,13,15)
InChIKeyYPDLKANVUHZKIF-UHFFFAOYSA-N
MW268.19 g/mol
LogP-0.56
Rot. Bonds3

About ethyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxoazetidine-2-carboxylate

ethyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxoazetidine-2-carboxylate (PubChem CID 19748811) has the molecular formula C9H11F3N2O4 and a molecular weight of 268.19 g/mol. Its IUPAC name is ethyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxoazetidine-2-carboxylate
PubChem CID19748811
Molecular FormulaC9H11F3N2O4
Molecular Weight268.19 g/mol
Exact Mass268.07
IUPAC Nameethyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)C1NC(=O)C1N(C)C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O4/c1-3-18-7(16)4-5(6(15)13-4)14(2)8(17)9(10,11)12/h4-5H,3H2,1-2H3,(H,13,15)
InChIKeyYPDLKANVUHZKIF-UHFFFAOYSA-N
XLogP-0.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxoazetidine-2-carboxylate (CID 19748811) is ethyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxoazetidine-2-carboxylate is CCOC(=O)C1NC(=O)C1N(C)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxoazetidine-2-carboxylate?
The InChIKey is YPDLKANVUHZKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O4/c1-3-18-7(16)4-5(6(15)13-4)14(2)8(17)9(10,11)12/h4-5H,3H2,1-2H3,(H,13,15).
What are the key properties of ethyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxoazetidine-2-carboxylate?
ethyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxoazetidine-2-carboxylate has a molecular weight of 268.19 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 19748811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).