methyl (2S)-3-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C16H18F3NO5 — CID 162512944

IUPACmethyl (2S)-3-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1cccc2c1COC(C)(C)O2)NC(=O)C(F)(F)F
InChIInChI=1S/C16H18F3NO5/c1-15(2)24-8-10-9(5-4-6-12(10)25-15)7-11(13(21)23-3)20-14(22)16(17,18)19/h4-6,11H,7-8H2,1-3H3,(H,20,22)/t11-/m0/s1
InChIKeyLZYLRQLCPYUTSX-NSHDSACASA-N
MW361.32 g/mol
LogP2.09
Rot. Bonds4

About methyl (2S)-3-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl (2S)-3-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 162512944) has the molecular formula C16H18F3NO5 and a molecular weight of 361.32 g/mol. Its IUPAC name is methyl (2S)-3-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID162512944
Molecular FormulaC16H18F3NO5
Molecular Weight361.32 g/mol
Exact Mass361.11
IUPAC Namemethyl (2S)-3-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1cccc2c1COC(C)(C)O2)NC(=O)C(F)(F)F
InChIInChI=1S/C16H18F3NO5/c1-15(2)24-8-10-9(5-4-6-12(10)25-15)7-11(13(21)23-3)20-14(22)16(17,18)19/h4-6,11H,7-8H2,1-3H3,(H,20,22)/t11-/m0/s1
InChIKeyLZYLRQLCPYUTSX-NSHDSACASA-N
XLogP2.09
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate
CID 86690732
methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 162568507
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 3531744
methyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 588835
2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
CID 59499460
methyl 3-[7-[3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-6,13-dihydroquinolino[2,3-b]acridin-1-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 590788
methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11099560
methyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 102060954
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 550126
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate
CID 177027533
methyl 3-(3-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599503
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 162512944) is methyl (2S)-3-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)[C@H](Cc1cccc2c1COC(C)(C)O2)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is LZYLRQLCPYUTSX-NSHDSACASA-N. The full InChI is InChI=1S/C16H18F3NO5/c1-15(2)24-8-10-9(5-4-6-12(10)25-15)7-11(13(21)23-3)20-14(22)16(17,18)19/h4-6,11H,7-8H2,1-3H3,(H,20,22)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl (2S)-3-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 361.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 162512944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).