tert-butyl (4S)-4-(1-fluorohexadec-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C26H48FNO3 — CID 68854392

IUPACtert-butyl (4S)-4-(1-fluorohexadec-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCC=CC(F)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H48FNO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)23-21-30-26(5,6)28(23)24(29)31-25(2,3)4/h19-20,22-23H,7-18,21H2,1-6H3/t22?,23-/m0/s1
InChIKeyZFUXZTMRFHUWDX-WCSIJFPASA-N
MW441.67 g/mol
LogP7.95
Rot. Bonds14

About tert-butyl (4S)-4-(1-fluorohexadec-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(1-fluorohexadec-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 68854392) has the molecular formula C26H48FNO3 and a molecular weight of 441.67 g/mol. Its IUPAC name is tert-butyl (4S)-4-(1-fluorohexadec-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(1-fluorohexadec-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID68854392
Molecular FormulaC26H48FNO3
Molecular Weight441.67 g/mol
Exact Mass441.36
IUPAC Nametert-butyl (4S)-4-(1-fluorohexadec-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCC=CC(F)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H48FNO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)23-21-30-26(5,6)28(23)24(29)31-25(2,3)4/h19-20,22-23H,7-18,21H2,1-6H3/t22?,23-/m0/s1
InChIKeyZFUXZTMRFHUWDX-WCSIJFPASA-N
XLogP7.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.67
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(1-fluorohexadec-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(1-fluorohexadec-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 68854392) is tert-butyl (4S)-4-(1-fluorohexadec-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(1-fluorohexadec-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(1-fluorohexadec-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCCC=CC(F)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-(1-fluorohexadec-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZFUXZTMRFHUWDX-WCSIJFPASA-N. The full InChI is InChI=1S/C26H48FNO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)23-21-30-26(5,6)28(23)24(29)31-25(2,3)4/h19-20,22-23H,7-18,21H2,1-6H3/t22?,23-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(1-fluorohexadec-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(1-fluorohexadec-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 441.67 g/mol, XLogP of 7.95, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(1-fluorohexadec-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 68854392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).