dimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate

C14H15F3O6 — CID 59432804

IUPACdimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate
SMILESCOC(=O)[C@@H](O)[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C14H15F3O6/c1-21-12(19)10(11(18)13(20)22-2)7-8-3-5-9(6-4-8)23-14(15,16)17/h3-6,10-11,18H,7H2,1-2H3/t10-,11+/m1/s1
InChIKeyKAQYRTUZUMCUKB-MNOVXSKESA-N
MW336.26 g/mol
LogP1.45
Rot. Bonds6

About dimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate

dimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate (PubChem CID 59432804) has the molecular formula C14H15F3O6 and a molecular weight of 336.26 g/mol. Its IUPAC name is dimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate.

Molecular Properties

Compound Namedimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate
PubChem CID59432804
Molecular FormulaC14H15F3O6
Molecular Weight336.26 g/mol
Exact Mass336.08
IUPAC Namedimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate
SMILESCOC(=O)[C@@H](O)[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C14H15F3O6/c1-21-12(19)10(11(18)13(20)22-2)7-8-3-5-9(6-4-8)23-14(15,16)17/h3-6,10-11,18H,7H2,1-2H3/t10-,11+/m1/s1
InChIKeyKAQYRTUZUMCUKB-MNOVXSKESA-N
XLogP1.45
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate
CID 11381321
methyl (2R,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 11608837
2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide
CID 104512947
chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 142758189
dipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate
CID 70328056
2-amino-3-[4-(trifluoromethoxy)phenyl]propan-1-ol
CID 64573058
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-ol
CID 62606117
methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 68701714
1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 79492941
5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-ol
CID 105088105
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
methyl 2-[[2-(cyclopropanecarbonylamino)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 166250259

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate?
The IUPAC name of dimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate (CID 59432804) is dimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate.
What is the SMILES notation for dimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate?
The canonical SMILES for dimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate is COC(=O)[C@@H](O)[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate?
The InChIKey is KAQYRTUZUMCUKB-MNOVXSKESA-N. The full InChI is InChI=1S/C14H15F3O6/c1-21-12(19)10(11(18)13(20)22-2)7-8-3-5-9(6-4-8)23-14(15,16)17/h3-6,10-11,18H,7H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of dimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate?
dimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate has a molecular weight of 336.26 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate is sourced from PubChem (CID 59432804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).