ethyl (1S,4R,5R)-4-benzyl-5-hydroxy-2,5-dimethylcyclopent-2-ene-1-carboxylate

C17H22O3 — CID 134964266

IUPACethyl (1S,4R,5R)-4-benzyl-5-hydroxy-2,5-dimethylcyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(C)=C[C@@H](Cc2ccccc2)[C@@]1(C)O
InChIInChI=1S/C17H22O3/c1-4-20-16(18)15-12(2)10-14(17(15,3)19)11-13-8-6-5-7-9-13/h5-10,14-15,19H,4,11H2,1-3H3/t14-,15+,17+/m0/s1
InChIKeyFWFZETHCBNCAHR-ZMSDIMECSA-N
MW274.36 g/mol
LogP2.74
Rot. Bonds4

About ethyl (1S,4R,5R)-4-benzyl-5-hydroxy-2,5-dimethylcyclopent-2-ene-1-carboxylate

ethyl (1S,4R,5R)-4-benzyl-5-hydroxy-2,5-dimethylcyclopent-2-ene-1-carboxylate (PubChem CID 134964266) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl (1S,4R,5R)-4-benzyl-5-hydroxy-2,5-dimethylcyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,5R)-4-benzyl-5-hydroxy-2,5-dimethylcyclopent-2-ene-1-carboxylate
PubChem CID134964266
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nameethyl (1S,4R,5R)-4-benzyl-5-hydroxy-2,5-dimethylcyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(C)=C[C@@H](Cc2ccccc2)[C@@]1(C)O
InChIInChI=1S/C17H22O3/c1-4-20-16(18)15-12(2)10-14(17(15,3)19)11-13-8-6-5-7-9-13/h5-10,14-15,19H,4,11H2,1-3H3/t14-,15+,17+/m0/s1
InChIKeyFWFZETHCBNCAHR-ZMSDIMECSA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 526766
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CID 5103409
ethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate
CID 102287301
(2S,4S,5R)-4-benzyl-5-ethoxycarbonylpyrrolidine-2-carboxylic acid
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CID 138567000
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl 3-benzyl-8-ethyl-2-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 12880278
ethyl 5-benzyl-1-methylpiperidine-3-carboxylate
CID 66614658
ethyl 2-phenylacetate
CID 7590
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
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(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 139695326

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,5R)-4-benzyl-5-hydroxy-2,5-dimethylcyclopent-2-ene-1-carboxylate?
The IUPAC name of ethyl (1S,4R,5R)-4-benzyl-5-hydroxy-2,5-dimethylcyclopent-2-ene-1-carboxylate (CID 134964266) is ethyl (1S,4R,5R)-4-benzyl-5-hydroxy-2,5-dimethylcyclopent-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4R,5R)-4-benzyl-5-hydroxy-2,5-dimethylcyclopent-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,4R,5R)-4-benzyl-5-hydroxy-2,5-dimethylcyclopent-2-ene-1-carboxylate is CCOC(=O)[C@H]1C(C)=C[C@@H](Cc2ccccc2)[C@@]1(C)O.
What is the InChIKey of ethyl (1S,4R,5R)-4-benzyl-5-hydroxy-2,5-dimethylcyclopent-2-ene-1-carboxylate?
The InChIKey is FWFZETHCBNCAHR-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H22O3/c1-4-20-16(18)15-12(2)10-14(17(15,3)19)11-13-8-6-5-7-9-13/h5-10,14-15,19H,4,11H2,1-3H3/t14-,15+,17+/m0/s1.
What are the key properties of ethyl (1S,4R,5R)-4-benzyl-5-hydroxy-2,5-dimethylcyclopent-2-ene-1-carboxylate?
ethyl (1S,4R,5R)-4-benzyl-5-hydroxy-2,5-dimethylcyclopent-2-ene-1-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,5R)-4-benzyl-5-hydroxy-2,5-dimethylcyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 134964266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).