tert-butyl (4S)-4-[(1R,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C26H51NO5 — CID 11004992

IUPACtert-butyl (4S)-4-[(1R,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H51NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)23(29)21-20-31-26(5,6)27(21)24(30)32-25(2,3)4/h21-23,28-29H,7-20H2,1-6H3/t21-,22+,23+/m0/s1
InChIKeyKZFJSVGONQNIMO-YTFSRNRJSA-N
MW457.70 g/mol
LogP6.17
Rot. Bonds15

About tert-butyl (4S)-4-[(1R,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1R,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11004992) has the molecular formula C26H51NO5 and a molecular weight of 457.70 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1R,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1R,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11004992
Molecular FormulaC26H51NO5
Molecular Weight457.70 g/mol
Exact Mass457.38
IUPAC Nametert-butyl (4S)-4-[(1R,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H51NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)23(29)21-20-31-26(5,6)27(21)24(30)32-25(2,3)4/h21-23,28-29H,7-20H2,1-6H3/t21-,22+,23+/m0/s1
InChIKeyKZFJSVGONQNIMO-YTFSRNRJSA-N
XLogP6.17
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.70
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 157062241
CID 157062241
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11449120
tert-butyl (4S)-4-[(E)-1-hydroxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 12993001
tert-butyl (4R)-4-[(S)-hydroxy-(2-tridecylcyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11775318
tert-butyl (4S)-4-[(1R)-1-fluorodec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10784422
tert-butyl (4S)-4-[(1R)-1-hydroxy-2,2-dimethyldec-3-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101180257
tert-butyl (4R)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10491379
tert-butyl (4S)-4-[(S)-cyano(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11065036
[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-trifluoroboranuide
CID 135003670
tert-butyl (4R)-4-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11392503
tert-butyl 4-[(1S)-4-amino-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91363979
tert-butyl (4R)-4-[(1S)-1-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 154713206

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1R,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1R,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11004992) is tert-butyl (4S)-4-[(1R,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1R,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1R,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1R,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is KZFJSVGONQNIMO-YTFSRNRJSA-N. The full InChI is InChI=1S/C26H51NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)23(29)21-20-31-26(5,6)27(21)24(30)32-25(2,3)4/h21-23,28-29H,7-20H2,1-6H3/t21-,22+,23+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1R,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1R,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 457.70 g/mol, XLogP of 6.17, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1R,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11004992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).