ethyl (E)-6-[2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-3-oxocyclopenten-1-yl]hex-2-enoate

C20H29NO4 — CID 10315686

IUPACethyl (E)-6-[2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-3-oxocyclopenten-1-yl]hex-2-enoate
SMILESCCOC(=O)/C=C/CCCC1=C(C(=O)N2[C@H](C)CC[C@H]2C)C(=O)CC1
InChIInChI=1S/C20H29NO4/c1-4-25-18(23)9-7-5-6-8-16-12-13-17(22)19(16)20(24)21-14(2)10-11-15(21)3/h7,9,14-15H,4-6,8,10-13H2,1-3H3/b9-7+/t14-,15-/m1/s1
InChIKeyNESSVBFQBSIJSB-VIGJRRFGSA-N
MW347.46 g/mol
LogP3.33
Rot. Bonds7

About ethyl (E)-6-[2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-3-oxocyclopenten-1-yl]hex-2-enoate

ethyl (E)-6-[2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-3-oxocyclopenten-1-yl]hex-2-enoate (PubChem CID 10315686) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl (E)-6-[2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-3-oxocyclopenten-1-yl]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-[2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-3-oxocyclopenten-1-yl]hex-2-enoate
PubChem CID10315686
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nameethyl (E)-6-[2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-3-oxocyclopenten-1-yl]hex-2-enoate
SMILESCCOC(=O)/C=C/CCCC1=C(C(=O)N2[C@H](C)CC[C@H]2C)C(=O)CC1
InChIInChI=1S/C20H29NO4/c1-4-25-18(23)9-7-5-6-8-16-12-13-17(22)19(16)20(24)21-14(2)10-11-15(21)3/h7,9,14-15H,4-6,8,10-13H2,1-3H3/b9-7+/t14-,15-/m1/s1
InChIKeyNESSVBFQBSIJSB-VIGJRRFGSA-N
XLogP3.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

{(Z)-4-[(R)-2-oxo-5-((E)-3-oxo-oct-1-enyl)-pyrrolidin-1-yl]-but-2-enyloxy}-acetic acid ethyl ester
CID 12132856
Ethyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]but-2-enoxy]acetate
CID 69355897
ethyl 2-[4-[(5R)-2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]but-2-enoxy]acetate
CID 69355901
tert-butyl 2-[(E)-6-ethoxy-3,6-dioxohex-4-enyl]pyrrolidine-1-carboxylate
CID 177231539

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-[2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-3-oxocyclopenten-1-yl]hex-2-enoate?
The IUPAC name of ethyl (E)-6-[2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-3-oxocyclopenten-1-yl]hex-2-enoate (CID 10315686) is ethyl (E)-6-[2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-3-oxocyclopenten-1-yl]hex-2-enoate.
What is the SMILES notation for ethyl (E)-6-[2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-3-oxocyclopenten-1-yl]hex-2-enoate?
The canonical SMILES for ethyl (E)-6-[2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-3-oxocyclopenten-1-yl]hex-2-enoate is CCOC(=O)/C=C/CCCC1=C(C(=O)N2[C@H](C)CC[C@H]2C)C(=O)CC1.
What is the InChIKey of ethyl (E)-6-[2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-3-oxocyclopenten-1-yl]hex-2-enoate?
The InChIKey is NESSVBFQBSIJSB-VIGJRRFGSA-N. The full InChI is InChI=1S/C20H29NO4/c1-4-25-18(23)9-7-5-6-8-16-12-13-17(22)19(16)20(24)21-14(2)10-11-15(21)3/h7,9,14-15H,4-6,8,10-13H2,1-3H3/b9-7+/t14-,15-/m1/s1.
What are the key properties of ethyl (E)-6-[2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-3-oxocyclopenten-1-yl]hex-2-enoate?
ethyl (E)-6-[2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-3-oxocyclopenten-1-yl]hex-2-enoate has a molecular weight of 347.46 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-[2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-3-oxocyclopenten-1-yl]hex-2-enoate is sourced from PubChem (CID 10315686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).