3-[(1R)-3-methyl-1-phenylinden-1-yl]propyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

C27H33NO3 — CID 101106880

About 3-[(1R)-3-methyl-1-phenylinden-1-yl]propyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

3-[(1R)-3-methyl-1-phenylinden-1-yl]propyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 101106880) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 3-[(1R)-3-methyl-1-phenylinden-1-yl]propyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: 3-[(1R)-3-methyl-1-phenylinden-1-yl]propyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 101106880
• Molecular Formula: C27H33NO3
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.25
• IUPAC Name: 3-[(1R)-3-methyl-1-phenylinden-1-yl]propyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CC1=C[C@](CCCOC(=O)N2C(C)(C)COC2(C)C)(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C27H33NO3/c1-20-18-27(21-12-7-6-8-13-21,23-15-10-9-14-22(20)23)16-11-17-30-24(29)28-25(2,3)19-31-26(28,4)5/h6-10,12-15,18H,11,16-17,19H2,1-5H3/t27-/m1/s1
• InChIKey: FNFGKFYUBKECJP-HHHXNRCGSA-N
• XLogP: 6.15
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-3-methyl-1-phenylinden-1-yl]propyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of 3-[(1R)-3-methyl-1-phenylinden-1-yl]propyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 101106880) is 3-[(1R)-3-methyl-1-phenylinden-1-yl]propyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for 3-[(1R)-3-methyl-1-phenylinden-1-yl]propyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for 3-[(1R)-3-methyl-1-phenylinden-1-yl]propyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is CC1=C[C@](CCCOC(=O)N2C(C)(C)COC2(C)C)(c2ccccc2)c2ccccc21.

What is the InChIKey of 3-[(1R)-3-methyl-1-phenylinden-1-yl]propyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is FNFGKFYUBKECJP-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H33NO3/c1-20-18-27(21-12-7-6-8-13-21,23-15-10-9-14-22(20)23)16-11-17-30-24(29)28-25(2,3)19-31-26(28,4)5/h6-10,12-15,18H,11,16-17,19H2,1-5H3/t27-/m1/s1.

What are the key properties of 3-[(1R)-3-methyl-1-phenylinden-1-yl]propyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?

3-[(1R)-3-methyl-1-phenylinden-1-yl]propyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 419.57 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-3-methyl-1-phenylinden-1-yl]propyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 101106880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).