4-nitro-1-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carboxylic acid

C19H22N2O13 — CID 11049201

About 4-nitro-1-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carboxylic acid

4-nitro-1-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carboxylic acid (PubChem CID 11049201) has the molecular formula C19H22N2O13 and a molecular weight of 486.39 g/mol. Its IUPAC name is 4-nitro-1-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-nitro-1-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carboxylic acid
• PubChem CID: 11049201
• Molecular Formula: C19H22N2O13
• Molecular Weight: 486.39 g/mol
• Exact Mass: 486.11
• IUPAC Name: 4-nitro-1-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carboxylic acid
• SMILES: CC(=O)OC[C@H]1O[C@H](n2cc([N+](=O)[O-])cc2C(=O)O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C19H22N2O13/c1-8(22)30-7-14-15(31-9(2)23)16(32-10(3)24)17(33-11(4)25)18(34-14)20-6-12(21(28)29)5-13(20)19(26)27/h5-6,14-18H,7H2,1-4H3,(H,26,27)/t14-,15-,16-,17-,18+/m1/s1
• InChIKey: ZNTFTGINPAHWDY-ZKXLYKBJSA-N
• XLogP: 0.35
• TPSA: 199.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.39
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carboxylic acid?

The IUPAC name of 4-nitro-1-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carboxylic acid (CID 11049201) is 4-nitro-1-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carboxylic acid.

What is the SMILES notation for 4-nitro-1-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carboxylic acid?

The canonical SMILES for 4-nitro-1-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carboxylic acid is CC(=O)OC[C@H]1O[C@H](n2cc([N+](=O)[O-])cc2C(=O)O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of 4-nitro-1-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carboxylic acid?

The InChIKey is ZNTFTGINPAHWDY-ZKXLYKBJSA-N. The full InChI is InChI=1S/C19H22N2O13/c1-8(22)30-7-14-15(31-9(2)23)16(32-10(3)24)17(33-11(4)25)18(34-14)20-6-12(21(28)29)5-13(20)19(26)27/h5-6,14-18H,7H2,1-4H3,(H,26,27)/t14-,15-,16-,17-,18+/m1/s1.

What are the key properties of 4-nitro-1-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carboxylic acid?

4-nitro-1-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carboxylic acid has a molecular weight of 486.39 g/mol, XLogP of 0.35, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitro-1-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11049201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).