trans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate

C19H25NO6 — CID 134947951

IUPACtrans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
SMILESC=C(C#N)C(=C)[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@@H]1CC(=O)OC
InChIInChI=1S/C19H25NO6/c1-6-25-17(22)19(18(23)26-7-2)9-14(8-16(21)24-5)15(10-19)13(4)12(3)11-20/h14-15H,3-4,6-10H2,1-2,5H3/t14-,15-/m0/s1
InChIKeyLZYHVOSLZZNLDO-GJZGRUSLSA-N
MW363.41 g/mol
LogP2.32
Rot. Bonds8

About trans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate

trans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 134947951) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is trans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
PubChem CID134947951
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Nametrans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
SMILESC=C(C#N)C(=C)[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@@H]1CC(=O)OC
InChIInChI=1S/C19H25NO6/c1-6-25-17(22)19(18(23)26-7-2)9-14(8-16(21)24-5)15(10-19)13(4)12(3)11-20/h14-15H,3-4,6-10H2,1-2,5H3/t14-,15-/m0/s1
InChIKeyLZYHVOSLZZNLDO-GJZGRUSLSA-N
XLogP2.32
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-((1R,5S,6R)-6-cyano-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)malonate
CID 118283372
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506
cis-diethyl (3S,4R)-3-methyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 101897662
Diethyl 4,4,5,5-tetracyano-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101900562
trans-diethyl (3R,4R)-3-(2-methoxy-2-oxoethyl)-4-(3-methylidenehept-1-en-2-yl)cyclopentane-1,1-dicarboxylate
CID 134947952
diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
CID 135020956
cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate
CID 135043955
diethyl (4S)-3,3-dimethyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 138965404
Diethyl 3,3-dimethyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 176435337
diethyl 2-[(1R,5S,6R)-6-(cyanomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
CID 177857115
Diethyl [(1RS,5SR,6RS)-6-cyano-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]propanedioate
CID 131743300
Ethyl 2-cyano-2-(2-methyl-5-prop-1-en-2-ylcyclopentyl)acetate
CID 10513925

Frequently Asked Questions

What is the IUPAC name of trans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate (CID 134947951) is trans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate is C=C(C#N)C(=C)[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@@H]1CC(=O)OC.
What is the InChIKey of trans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is LZYHVOSLZZNLDO-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H25NO6/c1-6-25-17(22)19(18(23)26-7-2)9-14(8-16(21)24-5)15(10-19)13(4)12(3)11-20/h14-15H,3-4,6-10H2,1-2,5H3/t14-,15-/m0/s1.
What are the key properties of trans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate?
trans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 363.41 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 134947951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).