methyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C13H10Cl2F3NO4 — CID 20640802

IUPACmethyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCOC(=O)[C@@H](CC(=O)c1ccc(Cl)c(Cl)c1)NC(=O)C(F)(F)F
InChIInChI=1S/C13H10Cl2F3NO4/c1-23-11(21)9(19-12(22)13(16,17)18)5-10(20)6-2-3-7(14)8(15)4-6/h2-4,9H,5H2,1H3,(H,19,22)/t9-/m1/s1
InChIKeyIFUHHVDFUCFKCU-SECBINFHSA-N
MW372.13 g/mol
LogP2.79
Rot. Bonds5

About methyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate

methyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 20640802) has the molecular formula C13H10Cl2F3NO4 and a molecular weight of 372.13 g/mol. Its IUPAC name is methyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID20640802
Molecular FormulaC13H10Cl2F3NO4
Molecular Weight372.13 g/mol
Exact Mass370.99
IUPAC Namemethyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCOC(=O)[C@@H](CC(=O)c1ccc(Cl)c(Cl)c1)NC(=O)C(F)(F)F
InChIInChI=1S/C13H10Cl2F3NO4/c1-23-11(21)9(19-12(22)13(16,17)18)5-10(20)6-2-3-7(14)8(15)4-6/h2-4,9H,5H2,1H3,(H,19,22)/t9-/m1/s1
InChIKeyIFUHHVDFUCFKCU-SECBINFHSA-N
XLogP2.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.13
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate with MolForge

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Related Compounds

[4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoyl] 4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 57262069
methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate
CID 97293310
(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
CID 26595905
methyl 4-(8-hydroxyimidazo[1,2-a]pyridin-3-yl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 10784669
(2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 59018496
N-[1-(3,4-dichlorophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 62490766
(2S)-2-amino-4-(3,4-difluorophenyl)-4-oxobutanoic acid;(2S)-4-(3,4-difluorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride
CID 158167132
methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 134916413
methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 68768648
methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 162568507
methyl 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 4133669
methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate;hydrochloride
CID 68768647

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of methyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 20640802) is methyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for methyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for methyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate is COC(=O)[C@@H](CC(=O)c1ccc(Cl)c(Cl)c1)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is IFUHHVDFUCFKCU-SECBINFHSA-N. The full InChI is InChI=1S/C13H10Cl2F3NO4/c1-23-11(21)9(19-12(22)13(16,17)18)5-10(20)6-2-3-7(14)8(15)4-6/h2-4,9H,5H2,1H3,(H,19,22)/t9-/m1/s1.
What are the key properties of methyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
methyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 372.13 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 20640802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).