tert-butyl 2-[(2-chloroacetyl)-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]acetate

C25H35ClN4O12 — CID 72702274

About tert-butyl 2-[(2-chloroacetyl)-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]acetate

tert-butyl 2-[(2-chloroacetyl)-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]acetate (PubChem CID 72702274) has the molecular formula C25H35ClN4O12 and a molecular weight of 619.02 g/mol. Its IUPAC name is tert-butyl 2-[(2-chloroacetyl)-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2-chloroacetyl)-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]acetate
• PubChem CID: 72702274
• Molecular Formula: C25H35ClN4O12
• Molecular Weight: 619.02 g/mol
• Exact Mass: 618.19
• IUPAC Name: tert-butyl 2-[(2-chloroacetyl)-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(CN(CC(=O)OC(C)(C)C)C(=O)CCl)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H35ClN4O12/c1-13(31)37-12-18-21(38-14(2)32)22(39-15(3)33)23(40-16(4)34)24(41-18)30-10-17(27-28-30)9-29(19(35)8-26)11-20(36)42-25(5,6)7/h10,18,21-24H,8-9,11-12H2,1-7H3/t18-,21-,22+,23-,24-/m1/s1
• InChIKey: XCJMSFDQNJIKJG-REXJZNOJSA-N
• XLogP: 0.44
• TPSA: 191.75 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.02
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-chloroacetyl)-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]acetate?

The IUPAC name of tert-butyl 2-[(2-chloroacetyl)-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]acetate (CID 72702274) is tert-butyl 2-[(2-chloroacetyl)-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[(2-chloroacetyl)-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[(2-chloroacetyl)-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(CN(CC(=O)OC(C)(C)C)C(=O)CCl)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of tert-butyl 2-[(2-chloroacetyl)-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]acetate?

The InChIKey is XCJMSFDQNJIKJG-REXJZNOJSA-N. The full InChI is InChI=1S/C25H35ClN4O12/c1-13(31)37-12-18-21(38-14(2)32)22(39-15(3)33)23(40-16(4)34)24(41-18)30-10-17(27-28-30)9-29(19(35)8-26)11-20(36)42-25(5,6)7/h10,18,21-24H,8-9,11-12H2,1-7H3/t18-,21-,22+,23-,24-/m1/s1.

What are the key properties of tert-butyl 2-[(2-chloroacetyl)-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]acetate?

tert-butyl 2-[(2-chloroacetyl)-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]acetate has a molecular weight of 619.02 g/mol, XLogP of 0.44, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2-chloroacetyl)-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]acetate is sourced from PubChem (CID 72702274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).