1-(2-thiomorpholin-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H17F3N2O3S — CID 66422704

IUPAC1-(2-thiomorpholin-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CC1CSCCN1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O3S/c13-12(14,15)11(10(19)20)1-3-17(7-11)9(18)5-8-6-21-4-2-16-8/h8,16H,1-7H2,(H,19,20)
InChIKeyGQFIXZKDRPWTIP-UHFFFAOYSA-N
MW326.34 g/mol
LogP0.95
Rot. Bonds3

About 1-(2-thiomorpholin-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-thiomorpholin-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 66422704) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 1-(2-thiomorpholin-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-thiomorpholin-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID66422704
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC Name1-(2-thiomorpholin-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CC1CSCCN1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O3S/c13-12(14,15)11(10(19)20)1-3-17(7-11)9(18)5-8-6-21-4-2-16-8/h8,16H,1-7H2,(H,19,20)
InChIKeyGQFIXZKDRPWTIP-UHFFFAOYSA-N
XLogP0.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-thiomorpholin-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-thiomorpholin-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 66422704) is 1-(2-thiomorpholin-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-thiomorpholin-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-thiomorpholin-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(CC1CSCCN1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-thiomorpholin-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GQFIXZKDRPWTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c13-12(14,15)11(10(19)20)1-3-17(7-11)9(18)5-8-6-21-4-2-16-8/h8,16H,1-7H2,(H,19,20).
What are the key properties of 1-(2-thiomorpholin-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-thiomorpholin-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 326.34 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-thiomorpholin-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 66422704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).