1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone

C15H18O2 — CID 102579014

IUPAC1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone
SMILESCC(=O)[C@@H]1CC[C@@H](C(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C15H18O2/c1-10-13(11(2)16)8-9-14(10)15(17)12-6-4-3-5-7-12/h3-7,10,13-14H,8-9H2,1-2H3/t10-,13+,14+/m0/s1
InChIKeyGRUIYANBSOZUNJ-ZLKJLUDKSA-N
MW230.31 g/mol
LogP3.12
Rot. Bonds3

About 1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone

1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone (PubChem CID 102579014) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone
PubChem CID102579014
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone
SMILESCC(=O)[C@@H]1CC[C@@H](C(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C15H18O2/c1-10-13(11(2)16)8-9-14(10)15(17)12-6-4-3-5-7-12/h3-7,10,13-14H,8-9H2,1-2H3/t10-,13+,14+/m0/s1
InChIKeyGRUIYANBSOZUNJ-ZLKJLUDKSA-N
XLogP3.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone?
The IUPAC name of 1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone (CID 102579014) is 1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone.
What is the SMILES notation for 1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone?
The canonical SMILES for 1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone is CC(=O)[C@@H]1CC[C@@H](C(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of 1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone?
The InChIKey is GRUIYANBSOZUNJ-ZLKJLUDKSA-N. The full InChI is InChI=1S/C15H18O2/c1-10-13(11(2)16)8-9-14(10)15(17)12-6-4-3-5-7-12/h3-7,10,13-14H,8-9H2,1-2H3/t10-,13+,14+/m0/s1.
What are the key properties of 1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone?
1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone has a molecular weight of 230.31 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone is sourced from PubChem (CID 102579014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).