tert-butyl 2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxo-3a,7a-dihydroisoindol-5-yl]pent-4-ynoxy]acetate

C34H41ClN2O5 — CID 167417343

About tert-butyl 2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxo-3a,7a-dihydroisoindol-5-yl]pent-4-ynoxy]acetate

tert-butyl 2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxo-3a,7a-dihydroisoindol-5-yl]pent-4-ynoxy]acetate (PubChem CID 167417343) has the molecular formula C34H41ClN2O5 and a molecular weight of 595.18 g/mol. Its IUPAC name is tert-butyl 2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxo-3a,7a-dihydroisoindol-5-yl]pent-4-ynoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxo-3a,7a-dihydroisoindol-5-yl]pent-4-ynoxy]acetate
• PubChem CID: 167417343
• Molecular Formula: C34H41ClN2O5
• Molecular Weight: 595.18 g/mol
• Exact Mass: 594.28
• IUPAC Name: tert-butyl 2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxo-3a,7a-dihydroisoindol-5-yl]pent-4-ynoxy]acetate
• SMILES: [2H]C1([2H])C2C=C(C#CCCCOCC(=O)OC(C)(C)C)C=CC2C(=O)N1C1C(C)(C)C(Oc2ccc([N+]#[C-])c(Cl)c2)C1(C)C
• InChI: InChI=1S/C34H41ClN2O5/c1-32(2,3)42-28(38)21-40-17-11-9-10-12-22-13-15-25-23(18-22)20-37(29(25)39)30-33(4,5)31(34(30,6)7)41-24-14-16-27(36-8)26(35)19-24/h13-16,18-19,23,25,30-31H,9,11,17,20-21H2,1-7H3/i20D2
• InChIKey: NXIJJMUONTVECH-FCLBBQIASA-N
• XLogP: 6.79
• TPSA: 69.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.18
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxo-3a,7a-dihydroisoindol-5-yl]pent-4-ynoxy]acetate?

The IUPAC name of tert-butyl 2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxo-3a,7a-dihydroisoindol-5-yl]pent-4-ynoxy]acetate (CID 167417343) is tert-butyl 2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxo-3a,7a-dihydroisoindol-5-yl]pent-4-ynoxy]acetate.

What is the SMILES notation for tert-butyl 2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxo-3a,7a-dihydroisoindol-5-yl]pent-4-ynoxy]acetate?

The canonical SMILES for tert-butyl 2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxo-3a,7a-dihydroisoindol-5-yl]pent-4-ynoxy]acetate is [2H]C1([2H])C2C=C(C#CCCCOCC(=O)OC(C)(C)C)C=CC2C(=O)N1C1C(C)(C)C(Oc2ccc([N+]#[C-])c(Cl)c2)C1(C)C.

What is the InChIKey of tert-butyl 2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxo-3a,7a-dihydroisoindol-5-yl]pent-4-ynoxy]acetate?

The InChIKey is NXIJJMUONTVECH-FCLBBQIASA-N. The full InChI is InChI=1S/C34H41ClN2O5/c1-32(2,3)42-28(38)21-40-17-11-9-10-12-22-13-15-25-23(18-22)20-37(29(25)39)30-33(4,5)31(34(30,6)7)41-24-14-16-27(36-8)26(35)19-24/h13-16,18-19,23,25,30-31H,9,11,17,20-21H2,1-7H3/i20D2.

What are the key properties of tert-butyl 2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxo-3a,7a-dihydroisoindol-5-yl]pent-4-ynoxy]acetate?

tert-butyl 2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxo-3a,7a-dihydroisoindol-5-yl]pent-4-ynoxy]acetate has a molecular weight of 595.18 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxo-3a,7a-dihydroisoindol-5-yl]pent-4-ynoxy]acetate is sourced from PubChem (CID 167417343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).