methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-phenylpropanoate

C18H20F3NO3 — CID 71670810

IUPACmethyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC1=C(C(=O)C(F)(F)F)C(C)(C)C1
InChIInChI=1S/C18H20F3NO3/c1-17(2)10-13(14(17)15(23)18(19,20)21)22-12(16(24)25-3)9-11-7-5-4-6-8-11/h4-8,12,22H,9-10H2,1-3H3
InChIKeyFQCWAXIUESDAJV-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.18
Rot. Bonds6

About methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-phenylpropanoate

methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-phenylpropanoate (PubChem CID 71670810) has the molecular formula C18H20F3NO3 and a molecular weight of 355.36 g/mol. Its IUPAC name is methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-phenylpropanoate
PubChem CID71670810
Molecular FormulaC18H20F3NO3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Namemethyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC1=C(C(=O)C(F)(F)F)C(C)(C)C1
InChIInChI=1S/C18H20F3NO3/c1-17(2)10-13(14(17)15(23)18(19,20)21)22-12(16(24)25-3)9-11-7-5-4-6-8-11/h4-8,12,22H,9-10H2,1-3H3
InChIKeyFQCWAXIUESDAJV-UHFFFAOYSA-N
XLogP3.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-(4-hydroxyphenyl)propanoate
CID 71670822
methyl 3-(1H-indol-3-yl)-2-[[3-(2,2,2-trifluoroacetyl)spiro[3.3]hept-2-en-2-yl]amino]propanoate
CID 71670950
methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate
CID 162417638
2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-methylbutanoic acid
CID 71670834
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 118356487
methyl (2S)-3-phenyl-2-(2-tritylhydrazinyl)propanoate
CID 142662047
methyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate
CID 11067996
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 3531744
methyl 2-benzyl-3-oxobutanoate
CID 10679785
methyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid
CID 159507354
(2S)-2-aminopropanoic acid;methyl (2S)-2-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoate
CID 22788826

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-phenylpropanoate (CID 71670810) is methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC1=C(C(=O)C(F)(F)F)C(C)(C)C1.
What is the InChIKey of methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-phenylpropanoate?
The InChIKey is FQCWAXIUESDAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO3/c1-17(2)10-13(14(17)15(23)18(19,20)21)22-12(16(24)25-3)9-11-7-5-4-6-8-11/h4-8,12,22H,9-10H2,1-3H3.
What are the key properties of methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-phenylpropanoate?
methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-phenylpropanoate has a molecular weight of 355.36 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-phenylpropanoate is sourced from PubChem (CID 71670810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).