2-[[methyl(thiolan-3-yl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C10H15F3N2O3S — CID 79265952

IUPAC2-[[methyl(thiolan-3-yl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(C(=O)N(CC(=O)O)CC(F)(F)F)C1CCSC1
InChIInChI=1S/C10H15F3N2O3S/c1-14(7-2-3-19-5-7)9(18)15(4-8(16)17)6-10(11,12)13/h7H,2-6H2,1H3,(H,16,17)
InChIKeyDVJLOYDBDKXJLF-UHFFFAOYSA-N
MW300.30 g/mol
LogP1.49
Rot. Bonds4

About 2-[[methyl(thiolan-3-yl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[methyl(thiolan-3-yl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265952) has the molecular formula C10H15F3N2O3S and a molecular weight of 300.30 g/mol. Its IUPAC name is 2-[[methyl(thiolan-3-yl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[methyl(thiolan-3-yl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265952
Molecular FormulaC10H15F3N2O3S
Molecular Weight300.30 g/mol
Exact Mass300.08
IUPAC Name2-[[methyl(thiolan-3-yl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(C(=O)N(CC(=O)O)CC(F)(F)F)C1CCSC1
InChIInChI=1S/C10H15F3N2O3S/c1-14(7-2-3-19-5-7)9(18)15(4-8(16)17)6-10(11,12)13/h7H,2-6H2,1H3,(H,16,17)
InChIKeyDVJLOYDBDKXJLF-UHFFFAOYSA-N
XLogP1.49
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl-[methyl(thiolan-3-yl)carbamoyl]amino]acetic acid
CID 61198741
2-[cyclopropyl-[methyl(thiolan-3-yl)carbamoyl]amino]acetic acid
CID 54978899
2-[[cyclopropylmethyl(methyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266036
N-methyl-N-(thiolan-3-yl)propanamide
CID 64591456
2-[[2-hydroxyethyl(methyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265653
4-[[methyl(thiolan-3-yl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61197986
2-[[cyclobutylmethyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 107400173
2-hydroxy-N,2-dimethyl-N-(thiolan-3-yl)propanamide
CID 103429486
2-[tert-butyl(thian-3-yl)amino]acetic acid
CID 79269334
N-methyl-3-oxo-N-(thiolan-3-yl)butanamide
CID 43296752
2-[cyclopentyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 61203827
3-[1-[methyl(thiolan-3-yl)carbamoyl]piperidin-4-yl]propanoic acid
CID 62215737

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(thiolan-3-yl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[methyl(thiolan-3-yl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265952) is 2-[[methyl(thiolan-3-yl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[methyl(thiolan-3-yl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[methyl(thiolan-3-yl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CN(C(=O)N(CC(=O)O)CC(F)(F)F)C1CCSC1.
What is the InChIKey of 2-[[methyl(thiolan-3-yl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is DVJLOYDBDKXJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3S/c1-14(7-2-3-19-5-7)9(18)15(4-8(16)17)6-10(11,12)13/h7H,2-6H2,1H3,(H,16,17).
What are the key properties of 2-[[methyl(thiolan-3-yl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[methyl(thiolan-3-yl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 300.30 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(thiolan-3-yl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).