methyl (2S)-3-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-hydroxy-2-methylpropanoate

C13H13ClF3NO4 — CID 129359079

IUPACmethyl (2S)-3-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)[C@@](C)(O)CNC(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO4/c1-12(21,11(20)22-2)6-18-10(19)7-3-8(13(15,16)17)5-9(14)4-7/h3-5,21H,6H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyFJFYIOCLUQWKGB-LBPRGKRZSA-N
MW339.70 g/mol
LogP2.01
Rot. Bonds4

About methyl (2S)-3-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-hydroxy-2-methylpropanoate

methyl (2S)-3-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-hydroxy-2-methylpropanoate (PubChem CID 129359079) has the molecular formula C13H13ClF3NO4 and a molecular weight of 339.70 g/mol. Its IUPAC name is methyl (2S)-3-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-hydroxy-2-methylpropanoate
PubChem CID129359079
Molecular FormulaC13H13ClF3NO4
Molecular Weight339.70 g/mol
Exact Mass339.05
IUPAC Namemethyl (2S)-3-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)[C@@](C)(O)CNC(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO4/c1-12(21,11(20)22-2)6-18-10(19)7-3-8(13(15,16)17)5-9(14)4-7/h3-5,21H,6H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyFJFYIOCLUQWKGB-LBPRGKRZSA-N
XLogP2.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.70
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)benzamide
CID 99599053
3-chloro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5-(trifluoromethyl)benzamide
CID 91649838
3-chloro-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-5-(trifluoromethyl)benzamide
CID 99632356
3-fluoro-N-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)benzamide
CID 71972456
2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 66171794
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
3-amino-5-chloro-N-(2-methoxy-2-methylpropyl)benzamide
CID 113449800
3,5-dichloro-N-(4-chloro-2,2-dimethylbutyl)benzamide
CID 114149347
methyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643931
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
3-chloro-N-[(3R)-1-propanoylpyrrolidin-3-yl]-5-(trifluoromethyl)benzamide
CID 99707619
N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3,5-bis(trifluoromethyl)benzamide
CID 121180192

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-hydroxy-2-methylpropanoate (CID 129359079) is methyl (2S)-3-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-hydroxy-2-methylpropanoate is COC(=O)[C@@](C)(O)CNC(=O)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of methyl (2S)-3-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-hydroxy-2-methylpropanoate?
The InChIKey is FJFYIOCLUQWKGB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H13ClF3NO4/c1-12(21,11(20)22-2)6-18-10(19)7-3-8(13(15,16)17)5-9(14)4-7/h3-5,21H,6H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-hydroxy-2-methylpropanoate?
methyl (2S)-3-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-hydroxy-2-methylpropanoate has a molecular weight of 339.70 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 129359079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).