diethyl 2-[(1R,4S)-4-methoxycarbonylcyclobut-2-en-1-yl]-2-methylpropanedioate

C14H20O6 — CID 135041246

IUPACdiethyl 2-[(1R,4S)-4-methoxycarbonylcyclobut-2-en-1-yl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)[C@@H]1C=C[C@@H]1C(=O)OC
InChIInChI=1S/C14H20O6/c1-5-19-12(16)14(3,13(17)20-6-2)10-8-7-9(10)11(15)18-4/h7-10H,5-6H2,1-4H3/t9-,10+/m0/s1
InChIKeyXHGPDJIMECLONE-VHSXEESVSA-N
MW284.31 g/mol
LogP1.09
Rot. Bonds6

About diethyl 2-[(1R,4S)-4-methoxycarbonylcyclobut-2-en-1-yl]-2-methylpropanedioate

diethyl 2-[(1R,4S)-4-methoxycarbonylcyclobut-2-en-1-yl]-2-methylpropanedioate (PubChem CID 135041246) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is diethyl 2-[(1R,4S)-4-methoxycarbonylcyclobut-2-en-1-yl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,4S)-4-methoxycarbonylcyclobut-2-en-1-yl]-2-methylpropanedioate
PubChem CID135041246
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namediethyl 2-[(1R,4S)-4-methoxycarbonylcyclobut-2-en-1-yl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)[C@@H]1C=C[C@@H]1C(=O)OC
InChIInChI=1S/C14H20O6/c1-5-19-12(16)14(3,13(17)20-6-2)10-8-7-9(10)11(15)18-4/h7-10H,5-6H2,1-4H3/t9-,10+/m0/s1
InChIKeyXHGPDJIMECLONE-VHSXEESVSA-N
XLogP1.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(E)-but-2-enyl]-2-but-3-enylpropanedioate
CID 11414508
Diethyl (2-methylpent-4-en-2-yl)propanedioate
CID 13119652
ethyl (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylate
CID 134969229
Diethyl cyclopent-2-ene-1,1-dicarboxylate
CID 71441755
diethyl (2R)-2-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate
CID 10036640
trans-diethyl (2R,3R)-2-formyl-3-[(E)-prop-1-enyl]cyclopropane-1,1-dicarboxylate
CID 16731628
(1S,4R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cyclobut-2-ene-1-carboxylic acid
CID 46928522
Triethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate
CID 91114900
diethyl 2-[(E)-pent-3-enyl]-2-propan-2-ylpropanedioate
CID 134872880
diethyl 2-methyl-2-[(E)-pent-3-enyl]propanedioate
CID 134892444
diethyl 2-[(E)-pent-3-enyl]-2-prop-2-enylpropanedioate
CID 134892499
dimethyl 2-[(E)-pent-3-enyl]-2-propan-2-ylpropanedioate
CID 134892500

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,4S)-4-methoxycarbonylcyclobut-2-en-1-yl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(1R,4S)-4-methoxycarbonylcyclobut-2-en-1-yl]-2-methylpropanedioate (CID 135041246) is diethyl 2-[(1R,4S)-4-methoxycarbonylcyclobut-2-en-1-yl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(1R,4S)-4-methoxycarbonylcyclobut-2-en-1-yl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(1R,4S)-4-methoxycarbonylcyclobut-2-en-1-yl]-2-methylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)[C@@H]1C=C[C@@H]1C(=O)OC.
What is the InChIKey of diethyl 2-[(1R,4S)-4-methoxycarbonylcyclobut-2-en-1-yl]-2-methylpropanedioate?
The InChIKey is XHGPDJIMECLONE-VHSXEESVSA-N. The full InChI is InChI=1S/C14H20O6/c1-5-19-12(16)14(3,13(17)20-6-2)10-8-7-9(10)11(15)18-4/h7-10H,5-6H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of diethyl 2-[(1R,4S)-4-methoxycarbonylcyclobut-2-en-1-yl]-2-methylpropanedioate?
diethyl 2-[(1R,4S)-4-methoxycarbonylcyclobut-2-en-1-yl]-2-methylpropanedioate has a molecular weight of 284.31 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,4S)-4-methoxycarbonylcyclobut-2-en-1-yl]-2-methylpropanedioate is sourced from PubChem (CID 135041246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).