(3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methoxy-4-oxobutanoic acid

C13H13ClF3NO4 — CID 68590905

IUPAC(3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)Cc1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO4/c1-22-12(21)7(5-10(19)20)2-6-3-8(13(15,16)17)11(18)9(14)4-6/h3-4,7H,2,5,18H2,1H3,(H,19,20)/t7-/m0/s1
InChIKeySCCOMHWNGUTDQL-ZETCQYMHSA-N
MW339.70 g/mol
LogP2.75
Rot. Bonds5

About (3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methoxy-4-oxobutanoic acid

(3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methoxy-4-oxobutanoic acid (PubChem CID 68590905) has the molecular formula C13H13ClF3NO4 and a molecular weight of 339.70 g/mol. Its IUPAC name is (3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methoxy-4-oxobutanoic acid
PubChem CID68590905
Molecular FormulaC13H13ClF3NO4
Molecular Weight339.70 g/mol
Exact Mass339.05
IUPAC Name(3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)Cc1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO4/c1-22-12(21)7(5-10(19)20)2-6-3-8(13(15,16)17)11(18)9(14)4-6/h3-4,7H,2,5,18H2,1H3,(H,19,20)/t7-/m0/s1
InChIKeySCCOMHWNGUTDQL-ZETCQYMHSA-N
XLogP2.75
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.70
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methoxy-4-oxobutanoic acid (CID 68590905) is (3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methoxy-4-oxobutanoic acid is COC(=O)[C@H](CC(=O)O)Cc1cc(Cl)c(N)c(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methoxy-4-oxobutanoic acid?
The InChIKey is SCCOMHWNGUTDQL-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H13ClF3NO4/c1-22-12(21)7(5-10(19)20)2-6-3-8(13(15,16)17)11(18)9(14)4-6/h3-4,7H,2,5,18H2,1H3,(H,19,20)/t7-/m0/s1.
What are the key properties of (3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methoxy-4-oxobutanoic acid?
(3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methoxy-4-oxobutanoic acid has a molecular weight of 339.70 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 68590905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).