diethyl 2-[(S)-[(1S)-2-oxocyclopentyl]-phenylmethyl]propanedioate

C19H24O5 — CID 12966055

IUPACdiethyl 2-[(S)-[(1S)-2-oxocyclopentyl]-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccccc1)[C@@H]1CCCC1=O
InChIInChI=1S/C19H24O5/c1-3-23-18(21)17(19(22)24-4-2)16(13-9-6-5-7-10-13)14-11-8-12-15(14)20/h5-7,9-10,14,16-17H,3-4,8,11-12H2,1-2H3/t14-,16?/m1/s1
InChIKeyIAQSQBUZDBXVBY-IURRXHLWSA-N
MW332.40 g/mol
LogP2.88
Rot. Bonds7

About diethyl 2-[(S)-[(1S)-2-oxocyclopentyl]-phenylmethyl]propanedioate

diethyl 2-[(S)-[(1S)-2-oxocyclopentyl]-phenylmethyl]propanedioate (PubChem CID 12966055) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is diethyl 2-[(S)-[(1S)-2-oxocyclopentyl]-phenylmethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(S)-[(1S)-2-oxocyclopentyl]-phenylmethyl]propanedioate
PubChem CID12966055
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Namediethyl 2-[(S)-[(1S)-2-oxocyclopentyl]-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccccc1)[C@@H]1CCCC1=O
InChIInChI=1S/C19H24O5/c1-3-23-18(21)17(19(22)24-4-2)16(13-9-6-5-7-10-13)14-11-8-12-15(14)20/h5-7,9-10,14,16-17H,3-4,8,11-12H2,1-2H3/t14-,16?/m1/s1
InChIKeyIAQSQBUZDBXVBY-IURRXHLWSA-N
XLogP2.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl alpha-benzylacetoacetate
CID 246929
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
Diethyl phenylmalonate
CID 66514
Ethyl 3-oxo-4-phenylbutanoate
CID 225855
Dimethyl 2-(3-oxo-1,3-diphenyl-propyl)propanedioate
CID 321841
Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
Ethyl acetylphenylacetate
CID 95389
3-Hydroxy-5-oxo-7-phenyl-heptanoic acid
CID 44303431
trans-3-(4-Phenylbutyl)-4-propyloxetan-2-one
CID 154724033
Ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)tetrahydrofuran-3-carboxylate
CID 5150250
1,3-Diethyl 2-(cyanophenylmethyl)propanedioate
CID 658508

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(S)-[(1S)-2-oxocyclopentyl]-phenylmethyl]propanedioate?
The IUPAC name of diethyl 2-[(S)-[(1S)-2-oxocyclopentyl]-phenylmethyl]propanedioate (CID 12966055) is diethyl 2-[(S)-[(1S)-2-oxocyclopentyl]-phenylmethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(S)-[(1S)-2-oxocyclopentyl]-phenylmethyl]propanedioate?
The canonical SMILES for diethyl 2-[(S)-[(1S)-2-oxocyclopentyl]-phenylmethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(c1ccccc1)[C@@H]1CCCC1=O.
What is the InChIKey of diethyl 2-[(S)-[(1S)-2-oxocyclopentyl]-phenylmethyl]propanedioate?
The InChIKey is IAQSQBUZDBXVBY-IURRXHLWSA-N. The full InChI is InChI=1S/C19H24O5/c1-3-23-18(21)17(19(22)24-4-2)16(13-9-6-5-7-10-13)14-11-8-12-15(14)20/h5-7,9-10,14,16-17H,3-4,8,11-12H2,1-2H3/t14-,16?/m1/s1.
What are the key properties of diethyl 2-[(S)-[(1S)-2-oxocyclopentyl]-phenylmethyl]propanedioate?
diethyl 2-[(S)-[(1S)-2-oxocyclopentyl]-phenylmethyl]propanedioate has a molecular weight of 332.40 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(S)-[(1S)-2-oxocyclopentyl]-phenylmethyl]propanedioate is sourced from PubChem (CID 12966055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).