2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid

C15H18O4 — CID 10515617

IUPAC2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid
SMILESCOC(=O)C(C(=O)O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C15H18O4/c1-19-14(18)15(13(16)17,12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3,(H,16,17)
InChIKeyFTZQMUVNSIVBFJ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.37
Rot. Bonds4

About 2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid

2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid (PubChem CID 10515617) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid
PubChem CID10515617
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid
SMILESCOC(=O)C(C(=O)O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C15H18O4/c1-19-14(18)15(13(16)17,12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3,(H,16,17)
InChIKeyFTZQMUVNSIVBFJ-UHFFFAOYSA-N
XLogP2.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070
methyl 2-cyclopropyl-2-hydroxy-2-phenylacetate
CID 23323992
methyl 2-cyclopropyl-2-phenylpropanoate
CID 131845988
methyl 2-hydroxy-2-phenyl-2-[(2R)-piperidin-2-yl]acetate
CID 138501092
methyl 3-amino-2-cyclobutyl-2-phenylpropanoate
CID 106489211
methyl 2-amino-3-cyclobutyloxy-2-phenylpropanoate
CID 55041263
2-cyclohexyl-2,2-dimethoxy-1-phenylethanone
CID 139798779
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
(2R)-2-amino-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 66823925
3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate
CID 175180069
methyl 2-(benzylamino)-2-cyclohexylpropanoate
CID 63320778
methyl 3-(cyclopentylmethoxy)-2-(methylamino)-2-phenylpropanoate
CID 66321617

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid?
The IUPAC name of 2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid (CID 10515617) is 2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid.
What is the SMILES notation for 2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid?
The canonical SMILES for 2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid is COC(=O)C(C(=O)O)(c1ccccc1)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid?
The InChIKey is FTZQMUVNSIVBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-19-14(18)15(13(16)17,12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3,(H,16,17).
What are the key properties of 2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid?
2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid is sourced from PubChem (CID 10515617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).