methyl (3R)-3-[2-(3-methylphenoxy)ethylcarbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate

C21H23F3N2O5 — CID 51962583

IUPACmethyl (3R)-3-[2-(3-methylphenoxy)ethylcarbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)NCCOc1cccc(C)c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O5/c1-14-4-3-5-17(12-14)30-11-10-25-20(28)26-18(13-19(27)29-2)15-6-8-16(9-7-15)31-21(22,23)24/h3-9,12,18H,10-11,13H2,1-2H3,(H2,25,26,28)/t18-/m1/s1
InChIKeyRHBKZUBLEBIMAG-GOSISDBHSA-N
MW440.42 g/mol
LogP3.88
Rot. Bonds9

About methyl (3R)-3-[2-(3-methylphenoxy)ethylcarbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate

methyl (3R)-3-[2-(3-methylphenoxy)ethylcarbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate (PubChem CID 51962583) has the molecular formula C21H23F3N2O5 and a molecular weight of 440.42 g/mol. Its IUPAC name is methyl (3R)-3-[2-(3-methylphenoxy)ethylcarbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[2-(3-methylphenoxy)ethylcarbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate
PubChem CID51962583
Molecular FormulaC21H23F3N2O5
Molecular Weight440.42 g/mol
Exact Mass440.16
IUPAC Namemethyl (3R)-3-[2-(3-methylphenoxy)ethylcarbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)NCCOc1cccc(C)c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O5/c1-14-4-3-5-17(12-14)30-11-10-25-20(28)26-18(13-19(27)29-2)15-6-8-16(9-7-15)31-21(22,23)24/h3-9,12,18H,10-11,13H2,1-2H3,(H2,25,26,28)/t18-/m1/s1
InChIKeyRHBKZUBLEBIMAG-GOSISDBHSA-N
XLogP3.88
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(3-methylphenoxy)ethylcarbamoylamino]acetate
CID 47110276
2-[1-(4-methoxyphenyl)propylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 112811608
methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 18518052
4-(3-methylphenoxy)-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 24584159
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 11037191
methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 119737239
N-[2-(3-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 27859219
methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 168802536
methyl (3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 29059481
1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea
CID 38202466
N-[2-(4-methoxyphenoxy)ethyl]-2-(3-methylphenoxy)acetamide
CID 8935101
1-cycloheptyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 38159345

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[2-(3-methylphenoxy)ethylcarbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of methyl (3R)-3-[2-(3-methylphenoxy)ethylcarbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate (CID 51962583) is methyl (3R)-3-[2-(3-methylphenoxy)ethylcarbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for methyl (3R)-3-[2-(3-methylphenoxy)ethylcarbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for methyl (3R)-3-[2-(3-methylphenoxy)ethylcarbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate is COC(=O)C[C@@H](NC(=O)NCCOc1cccc(C)c1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl (3R)-3-[2-(3-methylphenoxy)ethylcarbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is RHBKZUBLEBIMAG-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23F3N2O5/c1-14-4-3-5-17(12-14)30-11-10-25-20(28)26-18(13-19(27)29-2)15-6-8-16(9-7-15)31-21(22,23)24/h3-9,12,18H,10-11,13H2,1-2H3,(H2,25,26,28)/t18-/m1/s1.
What are the key properties of methyl (3R)-3-[2-(3-methylphenoxy)ethylcarbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate?
methyl (3R)-3-[2-(3-methylphenoxy)ethylcarbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 440.42 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[2-(3-methylphenoxy)ethylcarbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 51962583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).