methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-(4-hydroxyphenyl)propanoate

C18H20F3NO4 — CID 71670822

IUPACmethyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)NC1=C(C(=O)C(F)(F)F)C(C)(C)C1
InChIInChI=1S/C18H20F3NO4/c1-17(2)9-13(14(17)15(24)18(19,20)21)22-12(16(25)26-3)8-10-4-6-11(23)7-5-10/h4-7,12,22-23H,8-9H2,1-3H3
InChIKeyQJMDFUNLMSEVPT-UHFFFAOYSA-N
MW371.36 g/mol
LogP2.88
Rot. Bonds6

About methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-(4-hydroxyphenyl)propanoate

methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 71670822) has the molecular formula C18H20F3NO4 and a molecular weight of 371.36 g/mol. Its IUPAC name is methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID71670822
Molecular FormulaC18H20F3NO4
Molecular Weight371.36 g/mol
Exact Mass371.13
IUPAC Namemethyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)NC1=C(C(=O)C(F)(F)F)C(C)(C)C1
InChIInChI=1S/C18H20F3NO4/c1-17(2)9-13(14(17)15(24)18(19,20)21)22-12(16(25)26-3)8-10-4-6-11(23)7-5-10/h4-7,12,22-23H,8-9H2,1-3H3
InChIKeyQJMDFUNLMSEVPT-UHFFFAOYSA-N
XLogP2.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-(4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-phenylpropanoate
CID 71670810
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl 2-(2-acetylanilino)-3-(4-hydroxyphenyl)propanoate
CID 20689587
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10567712
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 118356487
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
CID 140972892
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873
methyl (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(4-hydroxyphenyl)propanoate
CID 87138080

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-(4-hydroxyphenyl)propanoate (CID 71670822) is methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)C(Cc1ccc(O)cc1)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-(4-hydroxyphenyl)propanoate?
The InChIKey is QJMDFUNLMSEVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO4/c1-17(2)9-13(14(17)15(24)18(19,20)21)22-12(16(25)26-3)8-10-4-6-11(23)7-5-10/h4-7,12,22-23H,8-9H2,1-3H3.
What are the key properties of methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-(4-hydroxyphenyl)propanoate?
methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 371.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 71670822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).