benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-hydroxypropyl)oxolan-2-yl]propanoate

C17H21F3O4 — CID 134838010

IUPACbenzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-hydroxypropyl)oxolan-2-yl]propanoate
SMILESC[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@H](CC(O)C(F)(F)F)O1
InChIInChI=1S/C17H21F3O4/c1-11(16(22)23-10-12-5-3-2-4-6-12)14-8-7-13(24-14)9-15(21)17(18,19)20/h2-6,11,13-15,21H,7-10H2,1H3/t11-,13+,14-,15?/m0/s1
InChIKeyKRYIDUIZGSVBOL-MFLQWKMISA-N
MW346.35 g/mol
LogP3.23
Rot. Bonds6

About benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-hydroxypropyl)oxolan-2-yl]propanoate

benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-hydroxypropyl)oxolan-2-yl]propanoate (PubChem CID 134838010) has the molecular formula C17H21F3O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-hydroxypropyl)oxolan-2-yl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-hydroxypropyl)oxolan-2-yl]propanoate
PubChem CID134838010
Molecular FormulaC17H21F3O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Namebenzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-hydroxypropyl)oxolan-2-yl]propanoate
SMILESC[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@H](CC(O)C(F)(F)F)O1
InChIInChI=1S/C17H21F3O4/c1-11(16(22)23-10-12-5-3-2-4-6-12)14-8-7-13(24-14)9-15(21)17(18,19)20/h2-6,11,13-15,21H,7-10H2,1H3/t11-,13+,14-,15?/m0/s1
InChIKeyKRYIDUIZGSVBOL-MFLQWKMISA-N
XLogP3.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-hydroxypropyl)oxolan-2-yl]propanoate 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

benzyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-[(2R,5S)-5-[(2S)-2-[(2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoate
CID 135023645
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl 2-(5-oxooxolan-2-yl)propanoate
CID 167309507
methyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2S)-2-[(2S,5R)-5-[(2R)-2-phenylmethoxybutyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoate
CID 11620367
methyl (2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-hydroxy-2-phenylacetyl]oxypropyl]oxolan-2-yl]propanoate
CID 11175534
methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate
CID 101161874
(2R)-2-[(2S,5R)-5-[(2S)-2-hydroxypropyl]oxolan-2-yl]propanoic acid
CID 26183486
benzyl (2S)-2-[(2R,5S)-5-[(2S)-2-[(2R)-2-[(2R,5S)-5-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]pentan-2-yl]oxolan-2-yl]propanoyl]oxypentyl]oxolan-2-yl]propanoate
CID 177438704
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl 2-(3-methyloxolan-2-yl)propanoate
CID 166754558
(2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-[(2R,5S)-5-[(2S)-2-[(2S)-2-[(2S,5R)-5-[(2R)-2-[(2R)-2-[(2R,5S)-5-[(2S)-2-hydroxypropyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoic acid
CID 135023644
benzyl 4-methyl-5-oxo-2-(trifluoromethyl)pentanoate
CID 10108142

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-hydroxypropyl)oxolan-2-yl]propanoate?
The IUPAC name of benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-hydroxypropyl)oxolan-2-yl]propanoate (CID 134838010) is benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-hydroxypropyl)oxolan-2-yl]propanoate.
What is the SMILES notation for benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-hydroxypropyl)oxolan-2-yl]propanoate?
The canonical SMILES for benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-hydroxypropyl)oxolan-2-yl]propanoate is C[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@H](CC(O)C(F)(F)F)O1.
What is the InChIKey of benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-hydroxypropyl)oxolan-2-yl]propanoate?
The InChIKey is KRYIDUIZGSVBOL-MFLQWKMISA-N. The full InChI is InChI=1S/C17H21F3O4/c1-11(16(22)23-10-12-5-3-2-4-6-12)14-8-7-13(24-14)9-15(21)17(18,19)20/h2-6,11,13-15,21H,7-10H2,1H3/t11-,13+,14-,15?/m0/s1.
What are the key properties of benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-hydroxypropyl)oxolan-2-yl]propanoate?
benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-hydroxypropyl)oxolan-2-yl]propanoate has a molecular weight of 346.35 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2S,5R)-5-(3,3,3-trifluoro-2-hydroxypropyl)oxolan-2-yl]propanoate is sourced from PubChem (CID 134838010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).