methyl (2R,3S)-2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate

C14H15F3N2O3 — CID 66980953

IUPACmethyl (2R,3S)-2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate
SMILESCOC(=O)[C@H](Nc1ccc(C#N)c(C(F)(F)F)c1C)[C@H](C)O
InChIInChI=1S/C14H15F3N2O3/c1-7-10(19-12(8(2)20)13(21)22-3)5-4-9(6-18)11(7)14(15,16)17/h4-5,8,12,19-20H,1-3H3/t8-,12+/m0/s1
InChIKeyYOFOJRITXZMDFL-QPUJVOFHSA-N
MW316.28 g/mol
LogP2.22
Rot. Bonds4

About methyl (2R,3S)-2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate

methyl (2R,3S)-2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate (PubChem CID 66980953) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is methyl (2R,3S)-2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate
PubChem CID66980953
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Namemethyl (2R,3S)-2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate
SMILESCOC(=O)[C@H](Nc1ccc(C#N)c(C(F)(F)F)c1C)[C@H](C)O
InChIInChI=1S/C14H15F3N2O3/c1-7-10(19-12(8(2)20)13(21)22-3)5-4-9(6-18)11(7)14(15,16)17/h4-5,8,12,19-20H,1-3H3/t8-,12+/m0/s1
InChIKeyYOFOJRITXZMDFL-QPUJVOFHSA-N
XLogP2.22
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate?
The IUPAC name of methyl (2R,3S)-2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate (CID 66980953) is methyl (2R,3S)-2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate.
What is the SMILES notation for methyl (2R,3S)-2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate?
The canonical SMILES for methyl (2R,3S)-2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate is COC(=O)[C@H](Nc1ccc(C#N)c(C(F)(F)F)c1C)[C@H](C)O.
What is the InChIKey of methyl (2R,3S)-2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate?
The InChIKey is YOFOJRITXZMDFL-QPUJVOFHSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-7-10(19-12(8(2)20)13(21)22-3)5-4-9(6-18)11(7)14(15,16)17/h4-5,8,12,19-20H,1-3H3/t8-,12+/m0/s1.
What are the key properties of methyl (2R,3S)-2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate?
methyl (2R,3S)-2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate has a molecular weight of 316.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate is sourced from PubChem (CID 66980953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).