methyl 3-[(2-thiomorpholin-3-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate

C12H19F3N2O3S — CID 66420470

IUPACmethyl 3-[(2-thiomorpholin-3-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)CC1CSCCN1
InChIInChI=1S/C12H19F3N2O3S/c1-20-11(19)2-4-17(8-12(13,14)15)10(18)6-9-7-21-5-3-16-9/h9,16H,2-8H2,1H3
InChIKeyITIVJWYATNJUNE-UHFFFAOYSA-N
MW328.36 g/mol
LogP1.04
Rot. Bonds6

About methyl 3-[(2-thiomorpholin-3-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[(2-thiomorpholin-3-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 66420470) has the molecular formula C12H19F3N2O3S and a molecular weight of 328.36 g/mol. Its IUPAC name is methyl 3-[(2-thiomorpholin-3-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-thiomorpholin-3-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID66420470
Molecular FormulaC12H19F3N2O3S
Molecular Weight328.36 g/mol
Exact Mass328.11
IUPAC Namemethyl 3-[(2-thiomorpholin-3-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)CC1CSCCN1
InChIInChI=1S/C12H19F3N2O3S/c1-20-11(19)2-4-17(8-12(13,14)15)10(18)6-9-7-21-5-3-16-9/h9,16H,2-8H2,1H3
InChIKeyITIVJWYATNJUNE-UHFFFAOYSA-N
XLogP1.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-thiomorpholin-3-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[(2-thiomorpholin-3-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate (CID 66420470) is methyl 3-[(2-thiomorpholin-3-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-thiomorpholin-3-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-thiomorpholin-3-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)CC1CSCCN1.
What is the InChIKey of methyl 3-[(2-thiomorpholin-3-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is ITIVJWYATNJUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3S/c1-20-11(19)2-4-17(8-12(13,14)15)10(18)6-9-7-21-5-3-16-9/h9,16H,2-8H2,1H3.
What are the key properties of methyl 3-[(2-thiomorpholin-3-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[(2-thiomorpholin-3-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 328.36 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-thiomorpholin-3-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 66420470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).