diethyl 2-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanedioate

C13H20O5 — CID 15277202

IUPACdiethyl 2-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H]1C=C[C@@H](CO)C1
InChIInChI=1S/C13H20O5/c1-3-17-12(15)11(13(16)18-4-2)10-6-5-9(7-10)8-14/h5-6,9-11,14H,3-4,7-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyWYFRINNMQLXWBB-ZJUUUORDSA-N
MW256.30 g/mol
LogP0.91
Rot. Bonds6

About diethyl 2-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanedioate

diethyl 2-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanedioate (PubChem CID 15277202) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is diethyl 2-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanedioate
PubChem CID15277202
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namediethyl 2-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H]1C=C[C@@H](CO)C1
InChIInChI=1S/C13H20O5/c1-3-17-12(15)11(13(16)18-4-2)10-6-5-9(7-10)8-14/h5-6,9-11,14H,3-4,7-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyWYFRINNMQLXWBB-ZJUUUORDSA-N
XLogP0.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-cyclopenten-1-ylmalonate
CID 96203
Cyclopent-2-en-1-ylpropanedioic acid
CID 301008
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
(E)-3,10-Dihydroxy-4,9-dimethyldodec-6-enedioic acid
CID 129008872
diethyl 2-[(E)-hex-4-enyl]propanedioate
CID 10933666
dimethyl 2-[(1R)-cyclopent-2-en-1-yl]propanedioate
CID 10987220
(s)-Dimethyl 2-(cyclopent-2-en-1-yl)malonate
CID 11805682
(4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid
CID 51136263
dimethyl fluoro[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]propanedioate
CID 44539493
dimethyl fluoro[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]propanedioate
CID 44539494
1-O-fluoro 3-O-methyl 2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]-2-methylpropanedioate
CID 123386870
Dimethyl 2-(2-cyclopenten-1-yl)malonate
CID 13788673

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanedioate?
The IUPAC name of diethyl 2-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanedioate (CID 15277202) is diethyl 2-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanedioate?
The canonical SMILES for diethyl 2-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H]1C=C[C@@H](CO)C1.
What is the InChIKey of diethyl 2-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanedioate?
The InChIKey is WYFRINNMQLXWBB-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H20O5/c1-3-17-12(15)11(13(16)18-4-2)10-6-5-9(7-10)8-14/h5-6,9-11,14H,3-4,7-8H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of diethyl 2-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanedioate?
diethyl 2-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanedioate has a molecular weight of 256.30 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanedioate is sourced from PubChem (CID 15277202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).