3-O-benzyl 4-O-methyl 2-(aminomethyl)thiolane-3,4-dicarboxylate;2,2,2-trifluoroacetic acid

C17H20F3NO6S — CID 175858597

IUPAC3-O-benzyl 4-O-methyl 2-(aminomethyl)thiolane-3,4-dicarboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1CSC(CN)C1C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19NO4S.C2HF3O2/c1-19-14(17)11-9-21-12(7-16)13(11)15(18)20-8-10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-6,11-13H,7-9,16H2,1H3;(H,6,7)
InChIKeyXSWCUJTWMSLYTK-UHFFFAOYSA-N
MW423.41 g/mol
LogP1.84
Rot. Bonds5

About 3-O-benzyl 4-O-methyl 2-(aminomethyl)thiolane-3,4-dicarboxylate;2,2,2-trifluoroacetic acid

3-O-benzyl 4-O-methyl 2-(aminomethyl)thiolane-3,4-dicarboxylate;2,2,2-trifluoroacetic acid (PubChem CID 175858597) has the molecular formula C17H20F3NO6S and a molecular weight of 423.41 g/mol. Its IUPAC name is 3-O-benzyl 4-O-methyl 2-(aminomethyl)thiolane-3,4-dicarboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-O-benzyl 4-O-methyl 2-(aminomethyl)thiolane-3,4-dicarboxylate;2,2,2-trifluoroacetic acid
PubChem CID175858597
Molecular FormulaC17H20F3NO6S
Molecular Weight423.41 g/mol
Exact Mass423.10
IUPAC Name3-O-benzyl 4-O-methyl 2-(aminomethyl)thiolane-3,4-dicarboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1CSC(CN)C1C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19NO4S.C2HF3O2/c1-19-14(17)11-9-21-12(7-16)13(11)15(18)20-8-10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-6,11-13H,7-9,16H2,1H3;(H,6,7)
InChIKeyXSWCUJTWMSLYTK-UHFFFAOYSA-N
XLogP1.84
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-O-benzyl 4-O-methyl 2-(aminomethyl)thiolane-3,4-dicarboxylate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate
CID 101396107
benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
CID 175348269
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
7-O-benzyl 3-O-methyl (3R,6S,7S,8aR)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3,7-dicarboxylate
CID 101347536
2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate
CID 135013218
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
benzyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 69153815
benzyl N-methyl-N-piperidin-4-ylcarbamate;2,2,2-trifluoroacetic acid
CID 118077491
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
benzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid
CID 172757752
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 4-O-methyl 2-(aminomethyl)thiolane-3,4-dicarboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-O-benzyl 4-O-methyl 2-(aminomethyl)thiolane-3,4-dicarboxylate;2,2,2-trifluoroacetic acid (CID 175858597) is 3-O-benzyl 4-O-methyl 2-(aminomethyl)thiolane-3,4-dicarboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-O-benzyl 4-O-methyl 2-(aminomethyl)thiolane-3,4-dicarboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-O-benzyl 4-O-methyl 2-(aminomethyl)thiolane-3,4-dicarboxylate;2,2,2-trifluoroacetic acid is COC(=O)C1CSC(CN)C1C(=O)OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-O-benzyl 4-O-methyl 2-(aminomethyl)thiolane-3,4-dicarboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is XSWCUJTWMSLYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S.C2HF3O2/c1-19-14(17)11-9-21-12(7-16)13(11)15(18)20-8-10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-6,11-13H,7-9,16H2,1H3;(H,6,7).
What are the key properties of 3-O-benzyl 4-O-methyl 2-(aminomethyl)thiolane-3,4-dicarboxylate;2,2,2-trifluoroacetic acid?
3-O-benzyl 4-O-methyl 2-(aminomethyl)thiolane-3,4-dicarboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 423.41 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 4-O-methyl 2-(aminomethyl)thiolane-3,4-dicarboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175858597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).