methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate

C13H14F3NO4 — CID 43405710

IUPACmethyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
SMILESCOC(=O)C(CO)NC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO4/c1-21-12(20)10(7-18)17-11(19)6-8-3-2-4-9(5-8)13(14,15)16/h2-5,10,18H,6-7H2,1H3,(H,17,19)
InChIKeyHPISDDUZVXHKMA-UHFFFAOYSA-N
MW305.25 g/mol
LogP0.90
Rot. Bonds5

About methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate

methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate (PubChem CID 43405710) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
PubChem CID43405710
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Namemethyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
SMILESCOC(=O)C(CO)NC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO4/c1-21-12(20)10(7-18)17-11(19)6-8-3-2-4-9(5-8)13(14,15)16/h2-5,10,18H,6-7H2,1H3,(H,17,19)
InChIKeyHPISDDUZVXHKMA-UHFFFAOYSA-N
XLogP0.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
methyl 2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60637965
N-(1-hydroxypropan-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 43418851
N-[(2R)-1-hydroxybutan-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 103919761
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 103799111
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 79617609
3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 43238852
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
N-(1-amino-4-methylpentan-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 119588010
methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate
CID 162417638
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144
2-cyclopropyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]acetic acid
CID 62697267

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate (CID 43405710) is methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate is COC(=O)C(CO)NC(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate?
The InChIKey is HPISDDUZVXHKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-21-12(20)10(7-18)17-11(19)6-8-3-2-4-9(5-8)13(14,15)16/h2-5,10,18H,6-7H2,1H3,(H,17,19).
What are the key properties of methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate?
methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate has a molecular weight of 305.25 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate is sourced from PubChem (CID 43405710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).