methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate

C14H17F3N2O3 — CID 120705825

IUPACmethyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCNCC(=O)NC(CC(=O)OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O3/c1-18-8-12(20)19-11(7-13(21)22-2)9-3-5-10(6-4-9)14(15,16)17/h3-6,11,18H,7-8H2,1-2H3,(H,19,20)
InChIKeyWCKKNIXCSOKTJE-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.65
Rot. Bonds6

About methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate

methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 120705825) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID120705825
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Namemethyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCNCC(=O)NC(CC(=O)OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O3/c1-18-8-12(20)19-11(7-13(21)22-2)9-3-5-10(6-4-9)14(15,16)17/h3-6,11,18H,7-8H2,1-2H3,(H,19,20)
InChIKeyWCKKNIXCSOKTJE-UHFFFAOYSA-N
XLogP1.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714
methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 52733979
2-(methylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 43711973
methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 65235964
methyl 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 69400035
2-(methylamino)-N-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide
CID 120705289
methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate
CID 2759911
methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate
CID 66098530
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate
CID 157046783
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate (CID 120705825) is methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate is CNCC(=O)NC(CC(=O)OC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is WCKKNIXCSOKTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-18-8-12(20)19-11(7-13(21)22-2)9-3-5-10(6-4-9)14(15,16)17/h3-6,11,18H,7-8H2,1-2H3,(H,19,20).
What are the key properties of methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 318.30 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 120705825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).