[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

C23H31NO6 — CID 21027754

IUPAC[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OC/C=C/c1cc(OC)ccc1OC
InChIInChI=1S/C23H31NO6/c1-6-23(2,3)20(25)21(26)24-13-7-10-18(24)22(27)30-14-8-9-16-15-17(28-4)11-12-19(16)29-5/h8-9,11-12,15,18H,6-7,10,13-14H2,1-5H3/b9-8+
InChIKeyMBHXFSQKWOYBQR-CMDGGOBGSA-N
MW417.50 g/mol
LogP3.26
Rot. Bonds9

About [(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (PubChem CID 21027754) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is [(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
PubChem CID21027754
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OC/C=C/c1cc(OC)ccc1OC
InChIInChI=1S/C23H31NO6/c1-6-23(2,3)20(25)21(26)24-13-7-10-18(24)22(27)30-14-8-9-16-15-17(28-4)11-12-19(16)29-5/h8-9,11-12,15,18H,6-7,10,13-14H2,1-5H3/b9-8+
InChIKeyMBHXFSQKWOYBQR-CMDGGOBGSA-N
XLogP3.26
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of [(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (CID 21027754) is [(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OC/C=C/c1cc(OC)ccc1OC.
What is the InChIKey of [(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The InChIKey is MBHXFSQKWOYBQR-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H31NO6/c1-6-23(2,3)20(25)21(26)24-13-7-10-18(24)22(27)30-14-8-9-16-15-17(28-4)11-12-19(16)29-5/h8-9,11-12,15,18H,6-7,10,13-14H2,1-5H3/b9-8+.
What are the key properties of [(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
[(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate has a molecular weight of 417.50 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(2,5-dimethoxyphenyl)prop-2-enyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 21027754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).