4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate

C31H41N3O14 — CID 159026122

About 4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate

4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate (PubChem CID 159026122) has the molecular formula C31H41N3O14 and a molecular weight of 679.68 g/mol. Its IUPAC name is 4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate.

Molecular Properties

• Compound Name: 4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate
• PubChem CID: 159026122
• Molecular Formula: C31H41N3O14
• Molecular Weight: 679.68 g/mol
• Exact Mass: 679.26
• IUPAC Name: 4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate
• SMILES: CCCCOc1cc([N+](=O)[O-])c(C(=O)N2CC[C@H](O)C[C@H]2C(=O)OC)cc1OC.CCCCOc1cc([N+](=O)[O-])c(C(=O)O)cc1OC
• InChI: InChI=1S/C19H26N2O8.C12H15NO6/c1-4-5-8-29-17-11-14(21(25)26)13(10-16(17)27-2)18(23)20-7-6-12(22)9-15(20)19(24)28-3;1-3-4-5-19-11-7-9(13(16)17)8(12(14)15)6-10(11)18-2/h10-12,15,22H,4-9H2,1-3H3;6-7H,3-5H2,1-2H3,(H,14,15)/t12-,15-;/m0./s1
• InChIKey: JUHMSMWVUXCQBG-NXCSSKFKSA-N
• XLogP: 4.40
• TPSA: 227.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.68
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate?

The IUPAC name of 4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate (CID 159026122) is 4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate.

What is the SMILES notation for 4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate?

The canonical SMILES for 4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate is CCCCOc1cc([N+](=O)[O-])c(C(=O)N2CC[C@H](O)C[C@H]2C(=O)OC)cc1OC.CCCCOc1cc([N+](=O)[O-])c(C(=O)O)cc1OC.

What is the InChIKey of 4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate?

The InChIKey is JUHMSMWVUXCQBG-NXCSSKFKSA-N. The full InChI is InChI=1S/C19H26N2O8.C12H15NO6/c1-4-5-8-29-17-11-14(21(25)26)13(10-16(17)27-2)18(23)20-7-6-12(22)9-15(20)19(24)28-3;1-3-4-5-19-11-7-9(13(16)17)8(12(14)15)6-10(11)18-2/h10-12,15,22H,4-9H2,1-3H3;6-7H,3-5H2,1-2H3,(H,14,15)/t12-,15-;/m0./s1.

What are the key properties of 4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate?

4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate has a molecular weight of 679.68 g/mol, XLogP of 4.40, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate is sourced from PubChem (CID 159026122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).