2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiomorpholin-3-yl]acetic acid

C11H15F3N2O3S — CID 106216442

IUPAC2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)NC1(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3N2O3S/c12-11(13,14)10(1-2-10)15-9(19)16-3-4-20-6-7(16)5-8(17)18/h7H,1-6H2,(H,15,19)(H,17,18)
InChIKeyNLXUGIQJOATIHH-UHFFFAOYSA-N
MW312.31 g/mol
LogP1.68
Rot. Bonds3

About 2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiomorpholin-3-yl]acetic acid

2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 106216442) has the molecular formula C11H15F3N2O3S and a molecular weight of 312.31 g/mol. Its IUPAC name is 2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiomorpholin-3-yl]acetic acid
PubChem CID106216442
Molecular FormulaC11H15F3N2O3S
Molecular Weight312.31 g/mol
Exact Mass312.08
IUPAC Name2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)NC1(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3N2O3S/c12-11(13,14)10(1-2-10)15-9(19)16-3-4-20-6-7(16)5-8(17)18/h7H,1-6H2,(H,15,19)(H,17,18)
InChIKeyNLXUGIQJOATIHH-UHFFFAOYSA-N
XLogP1.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiomorpholin-3-yl]acetic acid (CID 106216442) is 2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)NC1(C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is NLXUGIQJOATIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3S/c12-11(13,14)10(1-2-10)15-9(19)16-3-4-20-6-7(16)5-8(17)18/h7H,1-6H2,(H,15,19)(H,17,18).
What are the key properties of 2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 312.31 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 106216442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).