(3R)-4-oxo-4-phenylmethoxy-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoic acid

C20H17F3N2O4 — CID 46217955

IUPAC(3R)-4-oxo-4-phenylmethoxy-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoic acid
SMILESO=C(O)C[C@@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)19(24-25-19)16-8-6-13(7-9-16)10-15(11-17(26)27)18(28)29-12-14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,26,27)/t15-/m1/s1
InChIKeyGMUUNMPEECPHEP-OAHLLOKOSA-N
MW406.36 g/mol
LogP4.24
Rot. Bonds8

About (3R)-4-oxo-4-phenylmethoxy-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoic acid

(3R)-4-oxo-4-phenylmethoxy-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoic acid (PubChem CID 46217955) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is (3R)-4-oxo-4-phenylmethoxy-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name(3R)-4-oxo-4-phenylmethoxy-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoic acid
PubChem CID46217955
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name(3R)-4-oxo-4-phenylmethoxy-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoic acid
SMILESO=C(O)C[C@@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)19(24-25-19)16-8-6-13(7-9-16)10-15(11-17(26)27)18(28)29-12-14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,26,27)/t15-/m1/s1
InChIKeyGMUUNMPEECPHEP-OAHLLOKOSA-N
XLogP4.24
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-4-oxo-4-phenylmethoxy-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoic acid with MolForge

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Related Compounds

4-O-tert-butyl 1-O-prop-2-enyl (2R)-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanedioate
CID 46218070
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 175165808
3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 20752878
(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 59364557
benzyl (2R)-2-benzyl-5-tert-butylsulfanyl-4-oxopentanoate
CID 15018115
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22986863
benzyl (2R)-2-benzyl-5-tert-butylsulfinyl-4-oxopentanoate
CID 15018116
benzyl 2-benzyl-5-phenylmethoxyhexanoate
CID 176961761

Frequently Asked Questions

What is the IUPAC name of (3R)-4-oxo-4-phenylmethoxy-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoic acid?
The IUPAC name of (3R)-4-oxo-4-phenylmethoxy-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoic acid (CID 46217955) is (3R)-4-oxo-4-phenylmethoxy-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoic acid.
What is the SMILES notation for (3R)-4-oxo-4-phenylmethoxy-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoic acid?
The canonical SMILES for (3R)-4-oxo-4-phenylmethoxy-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoic acid is O=C(O)C[C@@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of (3R)-4-oxo-4-phenylmethoxy-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoic acid?
The InChIKey is GMUUNMPEECPHEP-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c21-20(22,23)19(24-25-19)16-8-6-13(7-9-16)10-15(11-17(26)27)18(28)29-12-14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,26,27)/t15-/m1/s1.
What are the key properties of (3R)-4-oxo-4-phenylmethoxy-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoic acid?
(3R)-4-oxo-4-phenylmethoxy-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoic acid has a molecular weight of 406.36 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-oxo-4-phenylmethoxy-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 46217955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).