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

C14H19F3N2O2 — CID 58437127

IUPACmethyl (2S)-3-cyclopentyl-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoate
SMILESCOC(=O)[C@H](CC1CCCC1)n1cc(C(F)(F)F)nc1C
InChIInChI=1S/C14H19F3N2O2/c1-9-18-12(14(15,16)17)8-19(9)11(13(20)21-2)7-10-5-3-4-6-10/h8,10-11H,3-7H2,1-2H3/t11-/m0/s1
InChIKeyGQCCDSUHZJSZKK-NSHDSACASA-N
MW304.31 g/mol
LogP3.50
Rot. Bonds4

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

methyl (2S)-3-cyclopentyl-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoate (PubChem CID 58437127) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is methyl (2S)-3-cyclopentyl-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-cyclopentyl-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoate
PubChem CID58437127
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Namemethyl (2S)-3-cyclopentyl-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoate
SMILESCOC(=O)[C@H](CC1CCCC1)n1cc(C(F)(F)F)nc1C
InChIInChI=1S/C14H19F3N2O2/c1-9-18-12(14(15,16)17)8-19(9)11(13(20)21-2)7-10-5-3-4-6-10/h8,10-11H,3-7H2,1-2H3/t11-/m0/s1
InChIKeyGQCCDSUHZJSZKK-NSHDSACASA-N
XLogP3.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.50
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-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoate?
The IUPAC name of methyl (2S)-3-cyclopentyl-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoate (CID 58437127) is methyl (2S)-3-cyclopentyl-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-3-cyclopentyl-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoate?
The canonical SMILES for methyl (2S)-3-cyclopentyl-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoate is COC(=O)[C@H](CC1CCCC1)n1cc(C(F)(F)F)nc1C.
What is the InChIKey of methyl (2S)-3-cyclopentyl-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoate?
The InChIKey is GQCCDSUHZJSZKK-NSHDSACASA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-9-18-12(14(15,16)17)8-19(9)11(13(20)21-2)7-10-5-3-4-6-10/h8,10-11H,3-7H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-3-cyclopentyl-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoate?
methyl (2S)-3-cyclopentyl-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoate has a molecular weight of 304.31 g/mol, XLogP of 3.50, 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-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoate is sourced from PubChem (CID 58437127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).