tert-butyl (4S)-4-(2-hydroxyheptadec-3-yn-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C27H49NO4 — CID 11247957

About tert-butyl (4S)-4-(2-hydroxyheptadec-3-yn-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(2-hydroxyheptadec-3-yn-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11247957) has the molecular formula C27H49NO4 and a molecular weight of 451.69 g/mol. Its IUPAC name is tert-butyl (4S)-4-(2-hydroxyheptadec-3-yn-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-(2-hydroxyheptadec-3-yn-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 11247957
• Molecular Formula: C27H49NO4
• Molecular Weight: 451.69 g/mol
• Exact Mass: 451.37
• IUPAC Name: tert-butyl (4S)-4-(2-hydroxyheptadec-3-yn-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CCCCCCCCCCCCCC#CC(C)(O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H49NO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(7,30)23-22-31-26(5,6)28(23)24(29)32-25(2,3)4/h23,30H,8-19,22H2,1-7H3/t23-,27?/m0/s1
• InChIKey: FTRLEUBNMAWJQH-DCCUJTHKSA-N
• XLogP: 6.81
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.69
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(2-hydroxyheptadec-3-yn-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S)-4-(2-hydroxyheptadec-3-yn-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11247957) is tert-butyl (4S)-4-(2-hydroxyheptadec-3-yn-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-(2-hydroxyheptadec-3-yn-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-(2-hydroxyheptadec-3-yn-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCCC#CC(C)(O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (4S)-4-(2-hydroxyheptadec-3-yn-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is FTRLEUBNMAWJQH-DCCUJTHKSA-N. The full InChI is InChI=1S/C27H49NO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(7,30)23-22-31-26(5,6)28(23)24(29)32-25(2,3)4/h23,30H,8-19,22H2,1-7H3/t23-,27?/m0/s1.

What are the key properties of tert-butyl (4S)-4-(2-hydroxyheptadec-3-yn-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S)-4-(2-hydroxyheptadec-3-yn-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 451.69 g/mol, XLogP of 6.81, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-(2-hydroxyheptadec-3-yn-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11247957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).