(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-6,6,6-trifluorohexanoic acid

C21H26F3NO5 — CID 118126669

IUPAC(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-6,6,6-trifluorohexanoic acid
SMILESCC(C)(C)C(C(=O)O)[C@@H](CCC(F)(F)F)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H26F3NO5/c1-20(2,3)16(18(27)28)15(9-10-21(22,23)24)17(26)25-14(12-30-19(25)29)11-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3,(H,27,28)/t14-,15+,16?/m0/s1
InChIKeyVSSUVOHYJVDJBI-QMRHZFGWSA-N
MW429.44 g/mol
LogP4.28
Rot. Bonds7

About (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-6,6,6-trifluorohexanoic acid

(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-6,6,6-trifluorohexanoic acid (PubChem CID 118126669) has the molecular formula C21H26F3NO5 and a molecular weight of 429.44 g/mol. Its IUPAC name is (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-6,6,6-trifluorohexanoic acid.

Molecular Properties

Compound Name(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-6,6,6-trifluorohexanoic acid
PubChem CID118126669
Molecular FormulaC21H26F3NO5
Molecular Weight429.44 g/mol
Exact Mass429.18
IUPAC Name(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-6,6,6-trifluorohexanoic acid
SMILESCC(C)(C)C(C(=O)O)[C@@H](CCC(F)(F)F)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H26F3NO5/c1-20(2,3)16(18(27)28)15(9-10-21(22,23)24)17(26)25-14(12-30-19(25)29)11-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3,(H,27,28)/t14-,15+,16?/m0/s1
InChIKeyVSSUVOHYJVDJBI-QMRHZFGWSA-N
XLogP4.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-6,6,6-trifluorohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-tert-butyl-4-oxobutanoic acid
CID 175148741
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate
CID 126691126
(4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
CID 71477692
4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride
CID 173180549
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
ethyl (3S)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,2-difluoro-3-methyl-4-oxobutanoate
CID 11024666

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-6,6,6-trifluorohexanoic acid?
The IUPAC name of (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-6,6,6-trifluorohexanoic acid (CID 118126669) is (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-6,6,6-trifluorohexanoic acid.
What is the SMILES notation for (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-6,6,6-trifluorohexanoic acid?
The canonical SMILES for (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-6,6,6-trifluorohexanoic acid is CC(C)(C)C(C(=O)O)[C@@H](CCC(F)(F)F)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-6,6,6-trifluorohexanoic acid?
The InChIKey is VSSUVOHYJVDJBI-QMRHZFGWSA-N. The full InChI is InChI=1S/C21H26F3NO5/c1-20(2,3)16(18(27)28)15(9-10-21(22,23)24)17(26)25-14(12-30-19(25)29)11-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3,(H,27,28)/t14-,15+,16?/m0/s1.
What are the key properties of (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-6,6,6-trifluorohexanoic acid?
(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-6,6,6-trifluorohexanoic acid has a molecular weight of 429.44 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-6,6,6-trifluorohexanoic acid is sourced from PubChem (CID 118126669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).