3-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]propanoic acid

C15H17F3N2O3 — CID 122013011

IUPAC3-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NC1CC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H17F3N2O3/c16-15(17,18)11-3-1-2-9(6-11)10-7-12(8-10)20-14(23)19-5-4-13(21)22/h1-3,6,10,12H,4-5,7-8H2,(H,21,22)(H2,19,20,23)
InChIKeySXXDIURFRULPQI-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.73
Rot. Bonds5

About 3-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]propanoic acid

3-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]propanoic acid (PubChem CID 122013011) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is 3-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]propanoic acid
PubChem CID122013011
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Name3-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NC1CC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H17F3N2O3/c16-15(17,18)11-3-1-2-9(6-11)10-7-12(8-10)20-14(23)19-5-4-13(21)22/h1-3,6,10,12H,4-5,7-8H2,(H,21,22)(H2,19,20,23)
InChIKeySXXDIURFRULPQI-UHFFFAOYSA-N
XLogP2.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]butanoic acid
CID 122013012
3-[[3-(2-fluorophenyl)cyclobutyl]carbamoylamino]propanoic acid
CID 122012971
3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid
CID 122000298
3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid
CID 122009220
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
3-[[3-(3-bromophenyl)cyclobutyl]amino]propanoic acid
CID 43635224
N-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide
CID 60547814
3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 39310298
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
4-[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]carbamoylamino]butanoic acid
CID 122013472
2-(2-methylprop-2-enyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine
CID 120671733
2-(2-methylprop-2-enyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine;hydroiodide
CID 120671732

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]propanoic acid (CID 122013011) is 3-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)NC1CC(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]propanoic acid?
The InChIKey is SXXDIURFRULPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c16-15(17,18)11-3-1-2-9(6-11)10-7-12(8-10)20-14(23)19-5-4-13(21)22/h1-3,6,10,12H,4-5,7-8H2,(H,21,22)(H2,19,20,23).
What are the key properties of 3-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]propanoic acid?
3-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]propanoic acid has a molecular weight of 330.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122013011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).