methyl 5-[(1R,2S,3R)-2,3,4-triacetyloxy-1-[(2,2,2-trichloroacetyl)amino]butyl]furan-2-carboxylate

C18H20Cl3NO10 — CID 100994508

IUPACmethyl 5-[(1R,2S,3R)-2,3,4-triacetyloxy-1-[(2,2,2-trichloroacetyl)amino]butyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc([C@H](NC(=O)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)o1
InChIInChI=1S/C18H20Cl3NO10/c1-8(23)29-7-13(30-9(2)24)15(31-10(3)25)14(22-17(27)18(19,20)21)11-5-6-12(32-11)16(26)28-4/h5-6,13-15H,7H2,1-4H3,(H,22,27)/t13-,14+,15-/m1/s1
InChIKeyBEUATOWIYXETJQ-QLFBSQMISA-N
MW516.71 g/mol
LogP2.02
Rot. Bonds9

About methyl 5-[(1R,2S,3R)-2,3,4-triacetyloxy-1-[(2,2,2-trichloroacetyl)amino]butyl]furan-2-carboxylate

methyl 5-[(1R,2S,3R)-2,3,4-triacetyloxy-1-[(2,2,2-trichloroacetyl)amino]butyl]furan-2-carboxylate (PubChem CID 100994508) has the molecular formula C18H20Cl3NO10 and a molecular weight of 516.71 g/mol. Its IUPAC name is methyl 5-[(1R,2S,3R)-2,3,4-triacetyloxy-1-[(2,2,2-trichloroacetyl)amino]butyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1R,2S,3R)-2,3,4-triacetyloxy-1-[(2,2,2-trichloroacetyl)amino]butyl]furan-2-carboxylate
PubChem CID100994508
Molecular FormulaC18H20Cl3NO10
Molecular Weight516.71 g/mol
Exact Mass515.02
IUPAC Namemethyl 5-[(1R,2S,3R)-2,3,4-triacetyloxy-1-[(2,2,2-trichloroacetyl)amino]butyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc([C@H](NC(=O)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)o1
InChIInChI=1S/C18H20Cl3NO10/c1-8(23)29-7-13(30-9(2)24)15(31-10(3)25)14(22-17(27)18(19,20)21)11-5-6-12(32-11)16(26)28-4/h5-6,13-15H,7H2,1-4H3,(H,22,27)/t13-,14+,15-/m1/s1
InChIKeyBEUATOWIYXETJQ-QLFBSQMISA-N
XLogP2.02
TPSA147.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 5-[(1R,2S,3R)-2,3,4-triacetyloxy-1-[(2,2,2-trichloroacetyl)amino]butyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(1S,2S,3R)-2,3,4-triacetyloxy-1-benzamidobutyl]furan-2-carboxylate
CID 100994506
[(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate
CID 7272458
[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-iodoanilino)-5-oxopentyl] acetate
CID 97354466
[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate
CID 41024598
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2S,3S,4R)-2,3,4-triacetyloxy-5-[4-(dimethylamino)anilino]-5-oxopentyl] acetate
CID 98175699
[(2S,3S,4S)-2,3,4-triacetyloxy-5-(4-ethoxyanilino)-5-oxopentyl] acetate
CID 98342150
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
methyl 5-acetamido-4-oxo-6-[(1S,2S)-1,2,3-triacetyloxypropyl]pyran-2-carboxylate
CID 11189535
methyl 5-(1-chloroethyl)furan-2-carboxylate
CID 43810601
[(2R,3R,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate
CID 40624558
[(2R,3S,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate
CID 40624560

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1R,2S,3R)-2,3,4-triacetyloxy-1-[(2,2,2-trichloroacetyl)amino]butyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(1R,2S,3R)-2,3,4-triacetyloxy-1-[(2,2,2-trichloroacetyl)amino]butyl]furan-2-carboxylate (CID 100994508) is methyl 5-[(1R,2S,3R)-2,3,4-triacetyloxy-1-[(2,2,2-trichloroacetyl)amino]butyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(1R,2S,3R)-2,3,4-triacetyloxy-1-[(2,2,2-trichloroacetyl)amino]butyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(1R,2S,3R)-2,3,4-triacetyloxy-1-[(2,2,2-trichloroacetyl)amino]butyl]furan-2-carboxylate is COC(=O)c1ccc([C@H](NC(=O)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)o1.
What is the InChIKey of methyl 5-[(1R,2S,3R)-2,3,4-triacetyloxy-1-[(2,2,2-trichloroacetyl)amino]butyl]furan-2-carboxylate?
The InChIKey is BEUATOWIYXETJQ-QLFBSQMISA-N. The full InChI is InChI=1S/C18H20Cl3NO10/c1-8(23)29-7-13(30-9(2)24)15(31-10(3)25)14(22-17(27)18(19,20)21)11-5-6-12(32-11)16(26)28-4/h5-6,13-15H,7H2,1-4H3,(H,22,27)/t13-,14+,15-/m1/s1.
What are the key properties of methyl 5-[(1R,2S,3R)-2,3,4-triacetyloxy-1-[(2,2,2-trichloroacetyl)amino]butyl]furan-2-carboxylate?
methyl 5-[(1R,2S,3R)-2,3,4-triacetyloxy-1-[(2,2,2-trichloroacetyl)amino]butyl]furan-2-carboxylate has a molecular weight of 516.71 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1R,2S,3R)-2,3,4-triacetyloxy-1-[(2,2,2-trichloroacetyl)amino]butyl]furan-2-carboxylate is sourced from PubChem (CID 100994508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).