2-[4-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid

C12H17F3N2O3S — CID 66442781

IUPAC2-[4-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H17F3N2O3S/c13-12(14,15)11(1-2-16-7-11)10(20)17-3-4-21-6-8(17)5-9(18)19/h8,16H,1-7H2,(H,18,19)
InChIKeyUZVFOXUJZXWNNK-UHFFFAOYSA-N
MW326.34 g/mol
LogP0.95
Rot. Bonds3

About 2-[4-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66442781) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid
PubChem CID66442781
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC Name2-[4-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H17F3N2O3S/c13-12(14,15)11(1-2-16-7-11)10(20)17-3-4-21-6-8(17)5-9(18)19/h8,16H,1-7H2,(H,18,19)
InChIKeyUZVFOXUJZXWNNK-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 2-[4-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid (CID 66442781) is 2-[4-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is UZVFOXUJZXWNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c13-12(14,15)11(1-2-16-7-11)10(20)17-3-4-21-6-8(17)5-9(18)19/h8,16H,1-7H2,(H,18,19).
What are the key properties of 2-[4-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic 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 2-[4-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66442781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).