ethyl (1S,2R,4S)-2-benzyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate

C16H20O4 — CID 154714519

IUPACethyl (1S,2R,4S)-2-benzyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@](C)(O)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H20O4/c1-3-20-15(18)13-10-16(2,19)14(17)12(13)9-11-7-5-4-6-8-11/h4-8,12-13,19H,3,9-10H2,1-2H3/t12-,13+,16+/m1/s1
InChIKeyVIGXQAMAZOENBY-WWGRRREGSA-N
MW276.33 g/mol
LogP1.75
Rot. Bonds4

About ethyl (1S,2R,4S)-2-benzyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate

ethyl (1S,2R,4S)-2-benzyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate (PubChem CID 154714519) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is ethyl (1S,2R,4S)-2-benzyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,4S)-2-benzyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate
PubChem CID154714519
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nameethyl (1S,2R,4S)-2-benzyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@](C)(O)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H20O4/c1-3-20-15(18)13-10-16(2,19)14(17)12(13)9-11-7-5-4-6-8-11/h4-8,12-13,19H,3,9-10H2,1-2H3/t12-,13+,16+/m1/s1
InChIKeyVIGXQAMAZOENBY-WWGRRREGSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-syn-3-[benzylseleno]brefeldin A
CID 10874069
dimethyl (2S)-4-(hydroxymethyl)-3-oxo-2-phenylcyclopentane-1,1-dicarboxylate
CID 9548477
dimethyl (2R)-4-(hydroxymethyl)-3-oxo-2-phenylcyclopentane-1,1-dicarboxylate
CID 49859259
diethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-3-phenylpropyl]-3-oxocyclopentyl]-2-methylpropanedioate
CID 10949173
ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 25208649
ethyl (3aS,5R,6R,6aS)-3a-hydroxy-3,3-dimethyl-1-oxo-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate
CID 25208652
tert-butyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate
CID 101493383
diethyl 2-[(1R,2R)-2-(1-hydroxy-3-phenylpropyl)-3-oxocyclopentyl]-2-methylpropanedioate
CID 134922725
methyl (1S,2S,4S)-4-hydroxy-2-phenyl-4-(1-phenylethenyl)cyclopentane-1-carboxylate
CID 134947668
Methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 134966986
ethyl (1S,2R,4R)-2-ethyl-4-hydroxy-3-oxo-4-phenylcyclopentane-1-carboxylate
CID 154716151
(2S,3S)-2-benzyl-3-[2-methyl-2-(2,2,2-trifluoroacetyl)oxypropyl]butanedioic acid
CID 9907679

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,4S)-2-benzyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,4S)-2-benzyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate (CID 154714519) is ethyl (1S,2R,4S)-2-benzyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,4S)-2-benzyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,4S)-2-benzyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate is CCOC(=O)[C@H]1C[C@](C)(O)C(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of ethyl (1S,2R,4S)-2-benzyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate?
The InChIKey is VIGXQAMAZOENBY-WWGRRREGSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-20-15(18)13-10-16(2,19)14(17)12(13)9-11-7-5-4-6-8-11/h4-8,12-13,19H,3,9-10H2,1-2H3/t12-,13+,16+/m1/s1.
What are the key properties of ethyl (1S,2R,4S)-2-benzyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate?
ethyl (1S,2R,4S)-2-benzyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,4S)-2-benzyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 154714519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).