methyl 3-[4-[(1S,3S)-3-methylcyclopentyl]-2-(trifluoromethyl)phenyl]propanoate

C17H21F3O2 — CID 70824700

IUPACmethyl 3-[4-[(1S,3S)-3-methylcyclopentyl]-2-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc([C@H]2CC[C@H](C)C2)cc1C(F)(F)F
InChIInChI=1S/C17H21F3O2/c1-11-3-4-13(9-11)14-6-5-12(7-8-16(21)22-2)15(10-14)17(18,19)20/h5-6,10-11,13H,3-4,7-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyJJPLBUZPXLGATL-AAEUAGOBSA-N
MW314.35 g/mol
LogP4.71
Rot. Bonds4

About methyl 3-[4-[(1S,3S)-3-methylcyclopentyl]-2-(trifluoromethyl)phenyl]propanoate

methyl 3-[4-[(1S,3S)-3-methylcyclopentyl]-2-(trifluoromethyl)phenyl]propanoate (PubChem CID 70824700) has the molecular formula C17H21F3O2 and a molecular weight of 314.35 g/mol. Its IUPAC name is methyl 3-[4-[(1S,3S)-3-methylcyclopentyl]-2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(1S,3S)-3-methylcyclopentyl]-2-(trifluoromethyl)phenyl]propanoate
PubChem CID70824700
Molecular FormulaC17H21F3O2
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC Namemethyl 3-[4-[(1S,3S)-3-methylcyclopentyl]-2-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc([C@H]2CC[C@H](C)C2)cc1C(F)(F)F
InChIInChI=1S/C17H21F3O2/c1-11-3-4-13(9-11)14-6-5-12(7-8-16(21)22-2)15(10-14)17(18,19)20/h5-6,10-11,13H,3-4,7-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyJJPLBUZPXLGATL-AAEUAGOBSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(1S,3S)-3-methylcyclopentyl]-2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(1S,3S)-3-methylcyclopentyl]-2-(trifluoromethyl)phenyl]propanoate (CID 70824700) is methyl 3-[4-[(1S,3S)-3-methylcyclopentyl]-2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(1S,3S)-3-methylcyclopentyl]-2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(1S,3S)-3-methylcyclopentyl]-2-(trifluoromethyl)phenyl]propanoate is COC(=O)CCc1ccc([C@H]2CC[C@H](C)C2)cc1C(F)(F)F.
What is the InChIKey of methyl 3-[4-[(1S,3S)-3-methylcyclopentyl]-2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is JJPLBUZPXLGATL-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H21F3O2/c1-11-3-4-13(9-11)14-6-5-12(7-8-16(21)22-2)15(10-14)17(18,19)20/h5-6,10-11,13H,3-4,7-9H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of methyl 3-[4-[(1S,3S)-3-methylcyclopentyl]-2-(trifluoromethyl)phenyl]propanoate?
methyl 3-[4-[(1S,3S)-3-methylcyclopentyl]-2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 314.35 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(1S,3S)-3-methylcyclopentyl]-2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 70824700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).