tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-3-(oxomethylidene)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]piperidine-1-carboxylate

C25H30Cl2N4O4 — CID 171486717

About tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-3-(oxomethylidene)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-3-(oxomethylidene)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]piperidine-1-carboxylate (PubChem CID 171486717) has the molecular formula C25H30Cl2N4O4 and a molecular weight of 521.45 g/mol. Its IUPAC name is tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-3-(oxomethylidene)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-3-(oxomethylidene)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 171486717
• Molecular Formula: C25H30Cl2N4O4
• Molecular Weight: 521.45 g/mol
• Exact Mass: 520.16
• IUPAC Name: tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-3-(oxomethylidene)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]piperidine-1-carboxylate
• SMILES: C=CCOc1ccc(Cl)c(Cl)c1C1CC2=NN(C3CCN(C(=O)OC(C)(C)C)CC3)C(=C=O)N2C1
• InChI: InChI=1S/C25H30Cl2N4O4/c1-5-12-34-19-7-6-18(26)23(27)22(19)16-13-20-28-31(21(15-32)30(20)14-16)17-8-10-29(11-9-17)24(33)35-25(2,3)4/h5-7,16-17H,1,8-14H2,2-4H3
• InChIKey: NYBIPMJIPCYHAI-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 74.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-3-(oxomethylidene)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-3-(oxomethylidene)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]piperidine-1-carboxylate (CID 171486717) is tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-3-(oxomethylidene)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-3-(oxomethylidene)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-3-(oxomethylidene)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]piperidine-1-carboxylate is C=CCOc1ccc(Cl)c(Cl)c1C1CC2=NN(C3CCN(C(=O)OC(C)(C)C)CC3)C(=C=O)N2C1.

What is the InChIKey of tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-3-(oxomethylidene)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]piperidine-1-carboxylate?

The InChIKey is NYBIPMJIPCYHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N4O4/c1-5-12-34-19-7-6-18(26)23(27)22(19)16-13-20-28-31(21(15-32)30(20)14-16)17-8-10-29(11-9-17)24(33)35-25(2,3)4/h5-7,16-17H,1,8-14H2,2-4H3.

What are the key properties of tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-3-(oxomethylidene)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]piperidine-1-carboxylate?

tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-3-(oxomethylidene)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]piperidine-1-carboxylate has a molecular weight of 521.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-(2,3-dichloro-6-prop-2-enoxyphenyl)-3-(oxomethylidene)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171486717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).