(2R)-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanoic acid

C15H18O3 — CID 6603899

IUPAC(2R)-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanoic acid
SMILESC[C@@H](C(=O)O)c1ccc(C[C@@H]2CCCC2=O)cc1
InChIInChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)/t10-,13+/m1/s1
InChIKeyYMBXTVYHTMGZDW-MFKMUULPSA-N
MW246.31 g/mol
LogP2.79
Rot. Bonds4

About (2R)-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanoic acid

(2R)-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanoic acid (PubChem CID 6603899) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2R)-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanoic acid
PubChem CID6603899
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(2R)-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanoic acid
SMILESC[C@@H](C(=O)O)c1ccc(C[C@@H]2CCCC2=O)cc1
InChIInChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)/t10-,13+/m1/s1
InChIKeyYMBXTVYHTMGZDW-MFKMUULPSA-N
XLogP2.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanoic acid?
The IUPAC name of (2R)-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanoic acid (CID 6603899) is (2R)-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanoic acid is C[C@@H](C(=O)O)c1ccc(C[C@@H]2CCCC2=O)cc1.
What is the InChIKey of (2R)-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanoic acid?
The InChIKey is YMBXTVYHTMGZDW-MFKMUULPSA-N. The full InChI is InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)/t10-,13+/m1/s1.
What are the key properties of (2R)-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanoic acid?
(2R)-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 6603899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).