ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]thiomorpholine-3-carboxylate

C11H17F3N2O3S — CID 78957893

IUPACethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)CNCC(F)(F)F
InChIInChI=1S/C11H17F3N2O3S/c1-2-19-10(18)8-6-20-4-3-16(8)9(17)5-15-7-11(12,13)14/h8,15H,2-7H2,1H3
InChIKeyOOTFVZOPWHBVOE-UHFFFAOYSA-N
MW314.33 g/mol
LogP0.65
Rot. Bonds5

About ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]thiomorpholine-3-carboxylate

ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]thiomorpholine-3-carboxylate (PubChem CID 78957893) has the molecular formula C11H17F3N2O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]thiomorpholine-3-carboxylate
PubChem CID78957893
Molecular FormulaC11H17F3N2O3S
Molecular Weight314.33 g/mol
Exact Mass314.09
IUPAC Nameethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)CNCC(F)(F)F
InChIInChI=1S/C11H17F3N2O3S/c1-2-19-10(18)8-6-20-4-3-16(8)9(17)5-15-7-11(12,13)14/h8,15H,2-7H2,1H3
InChIKeyOOTFVZOPWHBVOE-UHFFFAOYSA-N
XLogP0.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
CID 60719108
ethyl 4-(2-ethoxyacetyl)thiomorpholine-3-carboxylate
CID 60737192
ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate
CID 112686997
ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate
CID 115426380
ethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate
CID 76895081
ethyl 4-[(2S)-2-amino-3,3-dimethylbutanoyl]thiomorpholine-3-carboxylate
CID 61165038
ethyl 4-[2-(methylamino)propanoyl]thiomorpholine-3-carboxylate
CID 62637315
4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid
CID 82900928
ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate
CID 61164847
ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate
CID 55110480
ethyl 4-(4-aminooxane-4-carbonyl)thiomorpholine-3-carboxylate
CID 115294209

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]thiomorpholine-3-carboxylate (CID 78957893) is ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)CNCC(F)(F)F.
What is the InChIKey of ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]thiomorpholine-3-carboxylate?
The InChIKey is OOTFVZOPWHBVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3S/c1-2-19-10(18)8-6-20-4-3-16(8)9(17)5-15-7-11(12,13)14/h8,15H,2-7H2,1H3.
What are the key properties of ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]thiomorpholine-3-carboxylate?
ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]thiomorpholine-3-carboxylate has a molecular weight of 314.33 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 78957893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).