ethyl (1S,2R,4R)-2-ethyl-4-hydroxy-3-oxo-4-phenylcyclopentane-1-carboxylate

C16H20O4 — CID 154716151

IUPACethyl (1S,2R,4R)-2-ethyl-4-hydroxy-3-oxo-4-phenylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@](O)(c2ccccc2)C(=O)[C@@H]1CC
InChIInChI=1S/C16H20O4/c1-3-12-13(15(18)20-4-2)10-16(19,14(12)17)11-8-6-5-7-9-11/h5-9,12-13,19H,3-4,10H2,1-2H3/t12-,13+,16-/m1/s1
InChIKeyXGRXDPBFCZKFAR-DVOMOZLQSA-N
MW276.33 g/mol
LogP2.05
Rot. Bonds4

About ethyl (1S,2R,4R)-2-ethyl-4-hydroxy-3-oxo-4-phenylcyclopentane-1-carboxylate

ethyl (1S,2R,4R)-2-ethyl-4-hydroxy-3-oxo-4-phenylcyclopentane-1-carboxylate (PubChem CID 154716151) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is ethyl (1S,2R,4R)-2-ethyl-4-hydroxy-3-oxo-4-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,4R)-2-ethyl-4-hydroxy-3-oxo-4-phenylcyclopentane-1-carboxylate
PubChem CID154716151
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nameethyl (1S,2R,4R)-2-ethyl-4-hydroxy-3-oxo-4-phenylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@](O)(c2ccccc2)C(=O)[C@@H]1CC
InChIInChI=1S/C16H20O4/c1-3-12-13(15(18)20-4-2)10-16(19,14(12)17)11-8-6-5-7-9-11/h5-9,12-13,19H,3-4,10H2,1-2H3/t12-,13+,16-/m1/s1
InChIKeyXGRXDPBFCZKFAR-DVOMOZLQSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,3S)-3-hydroxy-3-phenylcyclopentane-1-carboxylic acid
CID 99996059
3-Hydroxy-3-phenylcyclopentane-1-carboxylic acid
CID 102568744
diethyl 2-[(1R,2R)-2-[hydroxy(phenyl)methyl]-3-oxocyclopentyl]-2-methylpropanedioate
CID 53824982
trans-(1R,3R)-3-[2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid
CID 69081712
trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid
CID 69081714
trans-(1R,3R)-1-tert-butyl-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid
CID 70034242
tert-butyl (1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylate
CID 70035953
ethyl (3aS,6aR)-3a-hydroxy-6-oxo-3-phenyl-1,4,5,6a-tetrahydropentalene-2-carboxylate
CID 11392027
methyl (1R,2S,3R,4S)-3-((benzyloxy)methyl)-1-hydroxy-4-phenyl-2-vinylcyclopentane-1-carboxylate
CID 86276430
Dimethyl 2-hydroxy-4-oxo-2-phenylhexanedioate
CID 101487896
methyl (5S)-5-hydroxy-4-oxo-5-phenylpentanoate
CID 101518453
[(1R,2S,3R)-2-acetyl-3-hydroxy-3-methyl-4-oxocyclopentyl]methyl benzoate
CID 134942549

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,4R)-2-ethyl-4-hydroxy-3-oxo-4-phenylcyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,4R)-2-ethyl-4-hydroxy-3-oxo-4-phenylcyclopentane-1-carboxylate (CID 154716151) is ethyl (1S,2R,4R)-2-ethyl-4-hydroxy-3-oxo-4-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,4R)-2-ethyl-4-hydroxy-3-oxo-4-phenylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,4R)-2-ethyl-4-hydroxy-3-oxo-4-phenylcyclopentane-1-carboxylate is CCOC(=O)[C@H]1C[C@@](O)(c2ccccc2)C(=O)[C@@H]1CC.
What is the InChIKey of ethyl (1S,2R,4R)-2-ethyl-4-hydroxy-3-oxo-4-phenylcyclopentane-1-carboxylate?
The InChIKey is XGRXDPBFCZKFAR-DVOMOZLQSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-12-13(15(18)20-4-2)10-16(19,14(12)17)11-8-6-5-7-9-11/h5-9,12-13,19H,3-4,10H2,1-2H3/t12-,13+,16-/m1/s1.
What are the key properties of ethyl (1S,2R,4R)-2-ethyl-4-hydroxy-3-oxo-4-phenylcyclopentane-1-carboxylate?
ethyl (1S,2R,4R)-2-ethyl-4-hydroxy-3-oxo-4-phenylcyclopentane-1-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,4R)-2-ethyl-4-hydroxy-3-oxo-4-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 154716151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).