methyl (2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate

C13H17F3N2O2 — CID 56955303

IUPACmethyl (2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate
SMILESCOC(=O)[C@H](CC1CCCC1)n1cnc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O2/c1-20-12(19)10(6-9-4-2-3-5-9)18-7-11(17-8-18)13(14,15)16/h7-10H,2-6H2,1H3/t10-/m0/s1
InChIKeyZSFIKLIKVFMASB-JTQLQIEISA-N
MW290.29 g/mol
LogP3.20
Rot. Bonds4

About methyl (2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate

methyl (2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate (PubChem CID 56955303) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is methyl (2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate
PubChem CID56955303
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Namemethyl (2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate
SMILESCOC(=O)[C@H](CC1CCCC1)n1cnc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O2/c1-20-12(19)10(6-9-4-2-3-5-9)18-7-11(17-8-18)13(14,15)16/h7-10H,2-6H2,1H3/t10-/m0/s1
InChIKeyZSFIKLIKVFMASB-JTQLQIEISA-N
XLogP3.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate?
The IUPAC name of methyl (2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate (CID 56955303) is methyl (2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate?
The canonical SMILES for methyl (2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate is COC(=O)[C@H](CC1CCCC1)n1cnc(C(F)(F)F)c1.
What is the InChIKey of methyl (2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate?
The InChIKey is ZSFIKLIKVFMASB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-20-12(19)10(6-9-4-2-3-5-9)18-7-11(17-8-18)13(14,15)16/h7-10H,2-6H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate?
methyl (2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate has a molecular weight of 290.29 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate is sourced from PubChem (CID 56955303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).