tert-butyl N-[[3-[(1Z)-1-(3,5-dimethylfuran-2-yl)-3-methylbuta-1,3-dienyl]phenyl]methyl]carbamate

C23H29NO3 — CID 153350990

About tert-butyl N-[[3-[(1Z)-1-(3,5-dimethylfuran-2-yl)-3-methylbuta-1,3-dienyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[(1Z)-1-(3,5-dimethylfuran-2-yl)-3-methylbuta-1,3-dienyl]phenyl]methyl]carbamate (PubChem CID 153350990) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl N-[[3-[(1Z)-1-(3,5-dimethylfuran-2-yl)-3-methylbuta-1,3-dienyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[(1Z)-1-(3,5-dimethylfuran-2-yl)-3-methylbuta-1,3-dienyl]phenyl]methyl]carbamate
• PubChem CID: 153350990
• Molecular Formula: C23H29NO3
• Molecular Weight: 367.49 g/mol
• Exact Mass: 367.21
• IUPAC Name: tert-butyl N-[[3-[(1Z)-1-(3,5-dimethylfuran-2-yl)-3-methylbuta-1,3-dienyl]phenyl]methyl]carbamate
• SMILES: C=C(C)/C=C(/c1cccc(CNC(=O)OC(C)(C)C)c1)c1oc(C)cc1C
• InChI: InChI=1S/C23H29NO3/c1-15(2)11-20(21-16(3)12-17(4)26-21)19-10-8-9-18(13-19)14-24-22(25)27-23(5,6)7/h8-13H,1,14H2,2-7H3,(H,24,25)/b20-11-
• InChIKey: KCPOGMVLTQVUPA-JAIQZWGSSA-N
• XLogP: 5.93
• TPSA: 51.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.49
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(1Z)-1-(3,5-dimethylfuran-2-yl)-3-methylbuta-1,3-dienyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[(1Z)-1-(3,5-dimethylfuran-2-yl)-3-methylbuta-1,3-dienyl]phenyl]methyl]carbamate (CID 153350990) is tert-butyl N-[[3-[(1Z)-1-(3,5-dimethylfuran-2-yl)-3-methylbuta-1,3-dienyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[(1Z)-1-(3,5-dimethylfuran-2-yl)-3-methylbuta-1,3-dienyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[(1Z)-1-(3,5-dimethylfuran-2-yl)-3-methylbuta-1,3-dienyl]phenyl]methyl]carbamate is C=C(C)/C=C(/c1cccc(CNC(=O)OC(C)(C)C)c1)c1oc(C)cc1C.

What is the InChIKey of tert-butyl N-[[3-[(1Z)-1-(3,5-dimethylfuran-2-yl)-3-methylbuta-1,3-dienyl]phenyl]methyl]carbamate?

The InChIKey is KCPOGMVLTQVUPA-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H29NO3/c1-15(2)11-20(21-16(3)12-17(4)26-21)19-10-8-9-18(13-19)14-24-22(25)27-23(5,6)7/h8-13H,1,14H2,2-7H3,(H,24,25)/b20-11-.

What are the key properties of tert-butyl N-[[3-[(1Z)-1-(3,5-dimethylfuran-2-yl)-3-methylbuta-1,3-dienyl]phenyl]methyl]carbamate?

tert-butyl N-[[3-[(1Z)-1-(3,5-dimethylfuran-2-yl)-3-methylbuta-1,3-dienyl]phenyl]methyl]carbamate has a molecular weight of 367.49 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[(1Z)-1-(3,5-dimethylfuran-2-yl)-3-methylbuta-1,3-dienyl]phenyl]methyl]carbamate is sourced from PubChem (CID 153350990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).