(2S,3S)-2-benzyl-3-methyl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxylic acid

C20H18F3NO3 — CID 56642803

IUPAC(2S,3S)-2-benzyl-3-methyl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxylic acid
SMILESC[C@@H]1C(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H18F3NO3/c1-13-17(25)24(12-15-7-9-16(10-8-15)20(21,22)23)19(13,18(26)27)11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,26,27)/t13-,19+/m1/s1
InChIKeyOZOJMUYAVGXEPU-YJYMSZOUSA-N
MW377.36 g/mol
LogP3.75
Rot. Bonds5

About (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxylic acid

(2S,3S)-2-benzyl-3-methyl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxylic acid (PubChem CID 56642803) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-3-methyl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxylic acid
PubChem CID56642803
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name(2S,3S)-2-benzyl-3-methyl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxylic acid
SMILESC[C@@H]1C(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H18F3NO3/c1-13-17(25)24(12-15-7-9-16(10-8-15)20(21,22)23)19(13,18(26)27)11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,26,27)/t13-,19+/m1/s1
InChIKeyOZOJMUYAVGXEPU-YJYMSZOUSA-N
XLogP3.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxylic acid (CID 56642803) is (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxylic acid is C[C@@H]1C(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@]1(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxylic acid?
The InChIKey is OZOJMUYAVGXEPU-YJYMSZOUSA-N. The full InChI is InChI=1S/C20H18F3NO3/c1-13-17(25)24(12-15-7-9-16(10-8-15)20(21,22)23)19(13,18(26)27)11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,26,27)/t13-,19+/m1/s1.
What are the key properties of (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxylic acid?
(2S,3S)-2-benzyl-3-methyl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxylic acid has a molecular weight of 377.36 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzyl-3-methyl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 56642803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).