(2S,3S)-2-butyl-3-(2-oxo-1,3-oxazolidine-3-carbonyl)-6-phenyl-2-(trifluoromethyl)hexanal

C21H26F3NO4 — CID 138984820

IUPAC(2S,3S)-2-butyl-3-(2-oxo-1,3-oxazolidine-3-carbonyl)-6-phenyl-2-(trifluoromethyl)hexanal
SMILESCCCC[C@@](C=O)([C@H](CCCc1ccccc1)C(=O)N1CCOC1=O)C(F)(F)F
InChIInChI=1S/C21H26F3NO4/c1-2-3-12-20(15-26,21(22,23)24)17(18(27)25-13-14-29-19(25)28)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,15,17H,2-3,7,10-14H2,1H3/t17-,20-/m1/s1
InChIKeyMRUBVSZSNBLPRX-YLJYHZDGSA-N
MW413.44 g/mol
LogP4.54
Rot. Bonds10

About (2S,3S)-2-butyl-3-(2-oxo-1,3-oxazolidine-3-carbonyl)-6-phenyl-2-(trifluoromethyl)hexanal

(2S,3S)-2-butyl-3-(2-oxo-1,3-oxazolidine-3-carbonyl)-6-phenyl-2-(trifluoromethyl)hexanal (PubChem CID 138984820) has the molecular formula C21H26F3NO4 and a molecular weight of 413.44 g/mol. Its IUPAC name is (2S,3S)-2-butyl-3-(2-oxo-1,3-oxazolidine-3-carbonyl)-6-phenyl-2-(trifluoromethyl)hexanal.

Molecular Properties

Compound Name(2S,3S)-2-butyl-3-(2-oxo-1,3-oxazolidine-3-carbonyl)-6-phenyl-2-(trifluoromethyl)hexanal
PubChem CID138984820
Molecular FormulaC21H26F3NO4
Molecular Weight413.44 g/mol
Exact Mass413.18
IUPAC Name(2S,3S)-2-butyl-3-(2-oxo-1,3-oxazolidine-3-carbonyl)-6-phenyl-2-(trifluoromethyl)hexanal
SMILESCCCC[C@@](C=O)([C@H](CCCc1ccccc1)C(=O)N1CCOC1=O)C(F)(F)F
InChIInChI=1S/C21H26F3NO4/c1-2-3-12-20(15-26,21(22,23)24)17(18(27)25-13-14-29-19(25)28)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,15,17H,2-3,7,10-14H2,1H3/t17-,20-/m1/s1
InChIKeyMRUBVSZSNBLPRX-YLJYHZDGSA-N
XLogP4.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-butyl-3-(2-oxo-1,3-oxazolidine-3-carbonyl)-6-phenyl-2-(trifluoromethyl)hexanal?
The IUPAC name of (2S,3S)-2-butyl-3-(2-oxo-1,3-oxazolidine-3-carbonyl)-6-phenyl-2-(trifluoromethyl)hexanal (CID 138984820) is (2S,3S)-2-butyl-3-(2-oxo-1,3-oxazolidine-3-carbonyl)-6-phenyl-2-(trifluoromethyl)hexanal.
What is the SMILES notation for (2S,3S)-2-butyl-3-(2-oxo-1,3-oxazolidine-3-carbonyl)-6-phenyl-2-(trifluoromethyl)hexanal?
The canonical SMILES for (2S,3S)-2-butyl-3-(2-oxo-1,3-oxazolidine-3-carbonyl)-6-phenyl-2-(trifluoromethyl)hexanal is CCCC[C@@](C=O)([C@H](CCCc1ccccc1)C(=O)N1CCOC1=O)C(F)(F)F.
What is the InChIKey of (2S,3S)-2-butyl-3-(2-oxo-1,3-oxazolidine-3-carbonyl)-6-phenyl-2-(trifluoromethyl)hexanal?
The InChIKey is MRUBVSZSNBLPRX-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H26F3NO4/c1-2-3-12-20(15-26,21(22,23)24)17(18(27)25-13-14-29-19(25)28)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,15,17H,2-3,7,10-14H2,1H3/t17-,20-/m1/s1.
What are the key properties of (2S,3S)-2-butyl-3-(2-oxo-1,3-oxazolidine-3-carbonyl)-6-phenyl-2-(trifluoromethyl)hexanal?
(2S,3S)-2-butyl-3-(2-oxo-1,3-oxazolidine-3-carbonyl)-6-phenyl-2-(trifluoromethyl)hexanal has a molecular weight of 413.44 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-butyl-3-(2-oxo-1,3-oxazolidine-3-carbonyl)-6-phenyl-2-(trifluoromethyl)hexanal is sourced from PubChem (CID 138984820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).