methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-aminobutanoate;2,2,2-trifluoroacetic acid

C15H24F3NO8 — CID 139251175

About methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-aminobutanoate;2,2,2-trifluoroacetic acid

methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-aminobutanoate;2,2,2-trifluoroacetic acid (PubChem CID 139251175) has the molecular formula C15H24F3NO8 and a molecular weight of 403.35 g/mol. Its IUPAC name is methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-aminobutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-aminobutanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 139251175
• Molecular Formula: C15H24F3NO8
• Molecular Weight: 403.35 g/mol
• Exact Mass: 403.15
• IUPAC Name: methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-aminobutanoate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)CC[C@H](N)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H23NO6.C2HF3O2/c1-13(2)19-11-10(17-4)9(18-12(11)20-13)7(14)5-6-8(15)16-3;3-2(4,5)1(6)7/h7,9-12H,5-6,14H2,1-4H3;(H,6,7)/t7-,9+,10-,11+,12+;/m0./s1
• InChIKey: DMFFOLHMNJKZAF-IOQAQIFDSA-N
• XLogP: 0.79
• TPSA: 126.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.35
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-aminobutanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-aminobutanoate;2,2,2-trifluoroacetic acid (CID 139251175) is methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-aminobutanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-aminobutanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-aminobutanoate;2,2,2-trifluoroacetic acid is COC(=O)CC[C@H](N)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.O=C(O)C(F)(F)F.

What is the InChIKey of methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-aminobutanoate;2,2,2-trifluoroacetic acid?

The InChIKey is DMFFOLHMNJKZAF-IOQAQIFDSA-N. The full InChI is InChI=1S/C13H23NO6.C2HF3O2/c1-13(2)19-11-10(17-4)9(18-12(11)20-13)7(14)5-6-8(15)16-3;3-2(4,5)1(6)7/h7,9-12H,5-6,14H2,1-4H3;(H,6,7)/t7-,9+,10-,11+,12+;/m0./s1.

What are the key properties of methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-aminobutanoate;2,2,2-trifluoroacetic acid?

methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-aminobutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 403.35 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-aminobutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139251175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).