diethyl 3-[(1S,2R)-2-ethoxycarbonylcyclopropyl]cyclopent-3-ene-1,1-dicarboxylate

C17H24O6 — CID 101388748

IUPACdiethyl 3-[(1S,2R)-2-ethoxycarbonylcyclopropyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]1C1=CCC(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C17H24O6/c1-4-21-14(18)13-9-12(13)11-7-8-17(10-11,15(19)22-5-2)16(20)23-6-3/h7,12-13H,4-6,8-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyKXKHUBHMKDBSGE-CHWSQXEVSA-N
MW324.37 g/mol
LogP2.02
Rot. Bonds7

About diethyl 3-[(1S,2R)-2-ethoxycarbonylcyclopropyl]cyclopent-3-ene-1,1-dicarboxylate

diethyl 3-[(1S,2R)-2-ethoxycarbonylcyclopropyl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 101388748) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is diethyl 3-[(1S,2R)-2-ethoxycarbonylcyclopropyl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[(1S,2R)-2-ethoxycarbonylcyclopropyl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID101388748
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namediethyl 3-[(1S,2R)-2-ethoxycarbonylcyclopropyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]1C1=CCC(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C17H24O6/c1-4-21-14(18)13-9-12(13)11-7-8-17(10-11,15(19)22-5-2)16(20)23-6-3/h7,12-13H,4-6,8-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyKXKHUBHMKDBSGE-CHWSQXEVSA-N
XLogP2.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.02
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

trans-ethyl (1S,2S)-2-(2-bromophenyl)cyclopropane-1-carboxylate
CID 132553582
ethyl 2-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxylate
CID 87938295
diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate
CID 13423304
tert-butyl-[4-(2-ethoxycarbonylcyclopropyl)phenyl]tin
CID 141092878
ethyl 2-(4-hydroxy-2,3-dimethylphenyl)cyclopropane-1-carboxylate
CID 90118005
diethyl 3-(1-cyclopropylideneethyl)cyclopent-3-ene-1,1-dicarboxylate
CID 101382043
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003
diethyl 3-[(Z)-3,3,3-trideuterioprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101120890
trans-ethyl (1R,2R)-2-pyridin-2-ylcyclopropane-1-carboxylate
CID 66837013
diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101063756
ethyl 2-(2-methyl-1,3-oxazol-4-yl)cyclopropane-1-carboxylate
CID 89415647

Frequently Asked Questions

What is the IUPAC name of diethyl 3-[(1S,2R)-2-ethoxycarbonylcyclopropyl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-[(1S,2R)-2-ethoxycarbonylcyclopropyl]cyclopent-3-ene-1,1-dicarboxylate (CID 101388748) is diethyl 3-[(1S,2R)-2-ethoxycarbonylcyclopropyl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-[(1S,2R)-2-ethoxycarbonylcyclopropyl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-[(1S,2R)-2-ethoxycarbonylcyclopropyl]cyclopent-3-ene-1,1-dicarboxylate is CCOC(=O)[C@@H]1C[C@@H]1C1=CCC(C(=O)OCC)(C(=O)OCC)C1.
What is the InChIKey of diethyl 3-[(1S,2R)-2-ethoxycarbonylcyclopropyl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is KXKHUBHMKDBSGE-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H24O6/c1-4-21-14(18)13-9-12(13)11-7-8-17(10-11,15(19)22-5-2)16(20)23-6-3/h7,12-13H,4-6,8-10H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of diethyl 3-[(1S,2R)-2-ethoxycarbonylcyclopropyl]cyclopent-3-ene-1,1-dicarboxylate?
diethyl 3-[(1S,2R)-2-ethoxycarbonylcyclopropyl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 324.37 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[(1S,2R)-2-ethoxycarbonylcyclopropyl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 101388748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).