methyl (2R)-3-(2,4-dichlorophenyl)-2-[[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]amino]propanoate

C15H15Cl2F3N2O4 — CID 59504982

IUPACmethyl (2R)-3-(2,4-dichlorophenyl)-2-[[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)N1CC(O)(C(F)(F)F)C1
InChIInChI=1S/C15H15Cl2F3N2O4/c1-26-12(23)11(4-8-2-3-9(16)5-10(8)17)21-13(24)22-6-14(25,7-22)15(18,19)20/h2-3,5,11,25H,4,6-7H2,1H3,(H,21,24)/t11-/m1/s1
InChIKeyYTIXOUDAIXHIJQ-LLVKDONJSA-N
MW415.20 g/mol
LogP2.40
Rot. Bonds4

About methyl (2R)-3-(2,4-dichlorophenyl)-2-[[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]amino]propanoate

methyl (2R)-3-(2,4-dichlorophenyl)-2-[[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]amino]propanoate (PubChem CID 59504982) has the molecular formula C15H15Cl2F3N2O4 and a molecular weight of 415.20 g/mol. Its IUPAC name is methyl (2R)-3-(2,4-dichlorophenyl)-2-[[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(2,4-dichlorophenyl)-2-[[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]amino]propanoate
PubChem CID59504982
Molecular FormulaC15H15Cl2F3N2O4
Molecular Weight415.20 g/mol
Exact Mass414.04
IUPAC Namemethyl (2R)-3-(2,4-dichlorophenyl)-2-[[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)N1CC(O)(C(F)(F)F)C1
InChIInChI=1S/C15H15Cl2F3N2O4/c1-26-12(23)11(4-8-2-3-9(16)5-10(8)17)21-13(24)22-6-14(25,7-22)15(18,19)20/h2-3,5,11,25H,4,6-7H2,1H3,(H,21,24)/t11-/m1/s1
InChIKeyYTIXOUDAIXHIJQ-LLVKDONJSA-N
XLogP2.40
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.20
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(2,4-dichlorophenyl)-2-[[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-(2,4-dichlorophenyl)-2-[[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]amino]propanoate (CID 59504982) is methyl (2R)-3-(2,4-dichlorophenyl)-2-[[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-(2,4-dichlorophenyl)-2-[[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-(2,4-dichlorophenyl)-2-[[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]amino]propanoate is COC(=O)[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)N1CC(O)(C(F)(F)F)C1.
What is the InChIKey of methyl (2R)-3-(2,4-dichlorophenyl)-2-[[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]amino]propanoate?
The InChIKey is YTIXOUDAIXHIJQ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H15Cl2F3N2O4/c1-26-12(23)11(4-8-2-3-9(16)5-10(8)17)21-13(24)22-6-14(25,7-22)15(18,19)20/h2-3,5,11,25H,4,6-7H2,1H3,(H,21,24)/t11-/m1/s1.
What are the key properties of methyl (2R)-3-(2,4-dichlorophenyl)-2-[[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]amino]propanoate?
methyl (2R)-3-(2,4-dichlorophenyl)-2-[[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]amino]propanoate has a molecular weight of 415.20 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(2,4-dichlorophenyl)-2-[[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]amino]propanoate is sourced from PubChem (CID 59504982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).