tert-butyl 2-(hydroxymethyl)-4-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate

C28H35N3O6S — CID 54211309

About tert-butyl 2-(hydroxymethyl)-4-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate

tert-butyl 2-(hydroxymethyl)-4-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 54211309) has the molecular formula C28H35N3O6S and a molecular weight of 541.67 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-4-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(hydroxymethyl)-4-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate
• PubChem CID: 54211309
• Molecular Formula: C28H35N3O6S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.22
• IUPAC Name: tert-butyl 2-(hydroxymethyl)-4-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate
• SMILES: CC(C)c1ccccc1Sc1ccc(C=CC(=O)N2CCN(C(=O)OC(C)(C)C)C(CO)C2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H35N3O6S/c1-19(2)22-8-6-7-9-24(22)38-25-12-10-20(16-23(25)31(35)36)11-13-26(33)29-14-15-30(21(17-29)18-32)27(34)37-28(3,4)5/h6-13,16,19,21,32H,14-15,17-18H2,1-5H3
• InChIKey: PWDJNUBOGPFZCV-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 113.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)-4-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 2-(hydroxymethyl)-4-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate (CID 54211309) is tert-butyl 2-(hydroxymethyl)-4-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-4-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 2-(hydroxymethyl)-4-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate is CC(C)c1ccccc1Sc1ccc(C=CC(=O)N2CCN(C(=O)OC(C)(C)C)C(CO)C2)cc1[N+](=O)[O-].

What is the InChIKey of tert-butyl 2-(hydroxymethyl)-4-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate?

The InChIKey is PWDJNUBOGPFZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O6S/c1-19(2)22-8-6-7-9-24(22)38-25-12-10-20(16-23(25)31(35)36)11-13-26(33)29-14-15-30(21(17-29)18-32)27(34)37-28(3,4)5/h6-13,16,19,21,32H,14-15,17-18H2,1-5H3.

What are the key properties of tert-butyl 2-(hydroxymethyl)-4-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate?

tert-butyl 2-(hydroxymethyl)-4-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 541.67 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(hydroxymethyl)-4-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 54211309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).