methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-aminopropanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate;2,2,2-trifluoroacetic acid

C17H25F3N2O9 — CID 71747595

IUPACmethyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-aminopropanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H]1CO[C@H]2[C@H](O[C@@H]3OC(C)(C)O[C@@H]32)[C@H]1NC(=O)[C@H](C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O7.C2HF3O2/c1-6(16)12(18)17-8-7(13(19)20-4)5-21-10-9(8)22-14-11(10)23-15(2,3)24-14;3-2(4,5)1(6)7/h6-11,14H,5,16H2,1-4H3,(H,17,18);(H,6,7)/t6-,7-,8-,9+,10-,11+,14+;/m0./s1
InChIKeyGKXRQWSESSWNIY-VZQGYQOBSA-N
MW458.39 g/mol
LogP-0.48
Rot. Bonds3

About methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-aminopropanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate;2,2,2-trifluoroacetic acid

methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-aminopropanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 71747595) has the molecular formula C17H25F3N2O9 and a molecular weight of 458.39 g/mol. Its IUPAC name is methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-aminopropanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-aminopropanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID71747595
Molecular FormulaC17H25F3N2O9
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Namemethyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-aminopropanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H]1CO[C@H]2[C@H](O[C@@H]3OC(C)(C)O[C@@H]32)[C@H]1NC(=O)[C@H](C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O7.C2HF3O2/c1-6(16)12(18)17-8-7(13(19)20-4)5-21-10-9(8)22-14-11(10)23-15(2,3)24-14;3-2(4,5)1(6)7/h6-11,14H,5,16H2,1-4H3,(H,17,18);(H,6,7)/t6-,7-,8-,9+,10-,11+,14+;/m0./s1
InChIKeyGKXRQWSESSWNIY-VZQGYQOBSA-N
XLogP-0.48
TPSA155.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-aminopropanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-aminopropanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-aminopropanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate;2,2,2-trifluoroacetic acid (CID 71747595) is methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-aminopropanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-aminopropanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-aminopropanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@H]1CO[C@H]2[C@H](O[C@@H]3OC(C)(C)O[C@@H]32)[C@H]1NC(=O)[C@H](C)N.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-aminopropanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is GKXRQWSESSWNIY-VZQGYQOBSA-N. The full InChI is InChI=1S/C15H24N2O7.C2HF3O2/c1-6(16)12(18)17-8-7(13(19)20-4)5-21-10-9(8)22-14-11(10)23-15(2,3)24-14;3-2(4,5)1(6)7/h6-11,14H,5,16H2,1-4H3,(H,17,18);(H,6,7)/t6-,7-,8-,9+,10-,11+,14+;/m0./s1.
What are the key properties of methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-aminopropanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate;2,2,2-trifluoroacetic acid?
methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-aminopropanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 458.39 g/mol, XLogP of -0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,6R,8R,9S,10R)-9-[[(2S)-2-aminopropanoyl]amino]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71747595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).