tert-butyl 4-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]prop-2-enoyl]piperazine-1-carboxylate

C26H29N3O7S — CID 87955728

About tert-butyl 4-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]prop-2-enoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 87955728) has the molecular formula C26H29N3O7S and a molecular weight of 527.60 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]prop-2-enoyl]piperazine-1-carboxylate
• PubChem CID: 87955728
• Molecular Formula: C26H29N3O7S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.17
• IUPAC Name: tert-butyl 4-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]prop-2-enoyl]piperazine-1-carboxylate
• SMILES: C=C(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Sc2ccc3c(c2)CCOO3)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H29N3O7S/c1-17(24(30)27-10-12-28(13-11-27)25(31)35-26(2,3)4)18-5-8-23(21(16-18)29(32)33)37-20-6-7-22-19(15-20)9-14-34-36-22/h5-8,15-16H,1,9-14H2,2-4H3
• InChIKey: JRKFIYCUEGVDHU-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 111.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]prop-2-enoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]prop-2-enoyl]piperazine-1-carboxylate (CID 87955728) is tert-butyl 4-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]prop-2-enoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]prop-2-enoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]prop-2-enoyl]piperazine-1-carboxylate is C=C(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Sc2ccc3c(c2)CCOO3)c([N+](=O)[O-])c1.

What is the InChIKey of tert-butyl 4-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]prop-2-enoyl]piperazine-1-carboxylate?

The InChIKey is JRKFIYCUEGVDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7S/c1-17(24(30)27-10-12-28(13-11-27)25(31)35-26(2,3)4)18-5-8-23(21(16-18)29(32)33)37-20-6-7-22-19(15-20)9-14-34-36-22/h5-8,15-16H,1,9-14H2,2-4H3.

What are the key properties of tert-butyl 4-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]prop-2-enoyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 527.60 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 87955728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).