tert-butyl (4S)-4-[(1S)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C21H28F3NO5 — CID 86673932

IUPACtert-butyl (4S)-4-[(1S)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28F3NO5/c1-19(2,3)30-18(27)25-16(12-29-20(25,4)5)15(11-17(26)28-6)13-7-9-14(10-8-13)21(22,23)24/h7-10,15-16H,11-12H2,1-6H3/t15-,16+/m0/s1
InChIKeyGSXNHSFLSYSPIU-JKSUJKDBSA-N
MW431.45 g/mol
LogP4.72
Rot. Bonds4

About tert-butyl (4S)-4-[(1S)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1S)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 86673932) has the molecular formula C21H28F3NO5 and a molecular weight of 431.45 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1S)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1S)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID86673932
Molecular FormulaC21H28F3NO5
Molecular Weight431.45 g/mol
Exact Mass431.19
IUPAC Nametert-butyl (4S)-4-[(1S)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28F3NO5/c1-19(2,3)30-18(27)25-16(12-29-20(25,4)5)15(11-17(26)28-6)13-7-9-14(10-8-13)21(22,23)24/h7-10,15-16H,11-12H2,1-6H3/t15-,16+/m0/s1
InChIKeyGSXNHSFLSYSPIU-JKSUJKDBSA-N
XLogP4.72
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4S)-4-[(1S)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3-methyl-2-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one
CID 57523135
(4S)-4-benzyl-3-[(3R)-3-(trifluoromethyl)pentanoyl]-1,3-oxazolidin-2-one
CID 71477837
(4S)-4-benzyl-3-[(2S)-2-cyclohexyl-3,3,3-trifluoropropanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 102486706
(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-2-(trifluoromethyl)hexanoyl]-1,3-oxazolidin-2-one
CID 102486710
(4S)-4-benzyl-3-[(2S)-2-benzyl-3,3,3-trifluoropropanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 102486711
(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 102486714
(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,4,4,4-tetrafluoro-2-methyl-3-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one
CID 134945711
(4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 135022745
(4S)-4-benzyl-3-[(2S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 135022845
tert-butyl (2R,3R)-3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylpyrrolidine-1-carboxylate
CID 177850259
tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-methylpentanoate
CID 10523514
(S)-tert-butyl 4-((S)-4-benzyl-2-oxooxazolidin-3-yl)-4-oxo-3-phenylbutanoate
CID 10597644

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1S)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1S)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 86673932) is tert-butyl (4S)-4-[(1S)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1S)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1S)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1S)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GSXNHSFLSYSPIU-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H28F3NO5/c1-19(2,3)30-18(27)25-16(12-29-20(25,4)5)15(11-17(26)28-6)13-7-9-14(10-8-13)21(22,23)24/h7-10,15-16H,11-12H2,1-6H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1S)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1S)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1S)-3-methoxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 86673932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).