tert-butyl 4-[[[3-(2,3-dichloro-6-prop-2-enoxyphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate

C26H36Cl2N4O4 — CID 171486785

About tert-butyl 4-[[[3-(2,3-dichloro-6-prop-2-enoxyphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate

tert-butyl 4-[[[3-(2,3-dichloro-6-prop-2-enoxyphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate (PubChem CID 171486785) has the molecular formula C26H36Cl2N4O4 and a molecular weight of 539.50 g/mol. Its IUPAC name is tert-butyl 4-[[[3-(2,3-dichloro-6-prop-2-enoxyphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[3-(2,3-dichloro-6-prop-2-enoxyphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate
• PubChem CID: 171486785
• Molecular Formula: C26H36Cl2N4O4
• Molecular Weight: 539.50 g/mol
• Exact Mass: 538.21
• IUPAC Name: tert-butyl 4-[[[3-(2,3-dichloro-6-prop-2-enoxyphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate
• SMILES: C=CCOc1ccc(Cl)c(Cl)c1C1CN=C(NNC(=O)C2CCN(C(=O)OC(C)(C)C)C(C)(C)C2)C1
• InChI: InChI=1S/C26H36Cl2N4O4/c1-7-12-35-19-9-8-18(27)22(28)21(19)17-13-20(29-15-17)30-31-23(33)16-10-11-32(26(5,6)14-16)24(34)36-25(2,3)4/h7-9,16-17H,1,10-15H2,2-6H3,(H,29,30)(H,31,33)
• InChIKey: ZBGDDAORYKJATO-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 92.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[3-(2,3-dichloro-6-prop-2-enoxyphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[3-(2,3-dichloro-6-prop-2-enoxyphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate (CID 171486785) is tert-butyl 4-[[[3-(2,3-dichloro-6-prop-2-enoxyphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[3-(2,3-dichloro-6-prop-2-enoxyphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[3-(2,3-dichloro-6-prop-2-enoxyphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate is C=CCOc1ccc(Cl)c(Cl)c1C1CN=C(NNC(=O)C2CCN(C(=O)OC(C)(C)C)C(C)(C)C2)C1.

What is the InChIKey of tert-butyl 4-[[[3-(2,3-dichloro-6-prop-2-enoxyphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate?

The InChIKey is ZBGDDAORYKJATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36Cl2N4O4/c1-7-12-35-19-9-8-18(27)22(28)21(19)17-13-20(29-15-17)30-31-23(33)16-10-11-32(26(5,6)14-16)24(34)36-25(2,3)4/h7-9,16-17H,1,10-15H2,2-6H3,(H,29,30)(H,31,33).

What are the key properties of tert-butyl 4-[[[3-(2,3-dichloro-6-prop-2-enoxyphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate?

tert-butyl 4-[[[3-(2,3-dichloro-6-prop-2-enoxyphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate has a molecular weight of 539.50 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[3-(2,3-dichloro-6-prop-2-enoxyphenyl)-3,4-dihydro-2H-pyrrol-5-yl]amino]carbamoyl]-2,2-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 171486785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).