tert-butyl (4S)-4-(1-butoxy-2,2,2-trifluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C16H28F3NO4 — CID 67523144

IUPACtert-butyl (4S)-4-(1-butoxy-2,2,2-trifluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCOC([C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H28F3NO4/c1-7-8-9-22-12(16(17,18)19)11-10-23-15(5,6)20(11)13(21)24-14(2,3)4/h11-12H,7-10H2,1-6H3/t11-,12?/m0/s1
InChIKeyYQJQAHAVPBFWIQ-PXYINDEMSA-N
MW355.40 g/mol
LogP4.11
Rot. Bonds5

About tert-butyl (4S)-4-(1-butoxy-2,2,2-trifluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(1-butoxy-2,2,2-trifluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 67523144) has the molecular formula C16H28F3NO4 and a molecular weight of 355.40 g/mol. Its IUPAC name is tert-butyl (4S)-4-(1-butoxy-2,2,2-trifluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(1-butoxy-2,2,2-trifluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID67523144
Molecular FormulaC16H28F3NO4
Molecular Weight355.40 g/mol
Exact Mass355.20
IUPAC Nametert-butyl (4S)-4-(1-butoxy-2,2,2-trifluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCOC([C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H28F3NO4/c1-7-8-9-22-12(16(17,18)19)11-10-23-15(5,6)20(11)13(21)24-14(2,3)4/h11-12H,7-10H2,1-6H3/t11-,12?/m0/s1
InChIKeyYQJQAHAVPBFWIQ-PXYINDEMSA-N
XLogP4.11
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 10944693
rac-tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 39871810
1,1-Dimethylethyl 4-(hydroxymethyl)-2,2,5-trimethyl-3-oxazolidinecarboxylate
CID 43810964
(4S,5R)-tert-Butyl 4-(hydroxymethyl)-2,2,5-trimethyloxazolidine-3-carboxylate
CID 39871812
(S)-tert-butyl 2,2-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxazolidine-3-carboxylate
CID 10946477
Tert-butyl 2,2-dimethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-oxazolidine-3-carboxylate
CID 66624809
tert-butyl 2,2-dimethyl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidine-3-carboxylate
CID 66624810
tert-butyl (3S)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
CID 66803241
tert-butyl (4R)-4-(1-fluoro-1-methylethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67157475
tert-Butyl (3R)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
CID 86710530
tert-butyl (4S)-4-(1-butoxy-2-fluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 89956129
Tert-butyl 4-butoxy-3,3-difluoropyrrolidine-1-carboxylate
CID 90166826

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(1-butoxy-2,2,2-trifluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(1-butoxy-2,2,2-trifluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 67523144) is tert-butyl (4S)-4-(1-butoxy-2,2,2-trifluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(1-butoxy-2,2,2-trifluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(1-butoxy-2,2,2-trifluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCOC([C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl (4S)-4-(1-butoxy-2,2,2-trifluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is YQJQAHAVPBFWIQ-PXYINDEMSA-N. The full InChI is InChI=1S/C16H28F3NO4/c1-7-8-9-22-12(16(17,18)19)11-10-23-15(5,6)20(11)13(21)24-14(2,3)4/h11-12H,7-10H2,1-6H3/t11-,12?/m0/s1.
What are the key properties of tert-butyl (4S)-4-(1-butoxy-2,2,2-trifluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(1-butoxy-2,2,2-trifluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 355.40 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(1-butoxy-2,2,2-trifluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67523144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).