methyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate

C21H27NO3 — CID 87871382

IUPACmethyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
SMILESCC/C(C)=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H27NO3/c1-4-16(2)6-5-7-19-12-13-20(23)22(19)15-14-17-8-10-18(11-9-17)21(24)25-3/h5-11,19H,4,12-15H2,1-3H3/b7-5+,16-6-/t19-/m0/s1
InChIKeyJZEVNQDBMFUTEH-PXYFPALWSA-N
MW341.45 g/mol
LogP3.92
Rot. Bonds7

About methyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate

methyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate (PubChem CID 87871382) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
PubChem CID87871382
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namemethyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
SMILESCC/C(C)=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H27NO3/c1-4-16(2)6-5-7-19-12-13-20(23)22(19)15-14-17-8-10-18(11-9-17)21(24)25-3/h5-11,19H,4,12-15H2,1-3H3/b7-5+,16-6-/t19-/m0/s1
InChIKeyJZEVNQDBMFUTEH-PXYFPALWSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-[(2R)-2-[(1E,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
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4-[2-[2-[(1Z,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 88709641
methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 87714246
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CID 69247914
4-[2-[(2R)-2-[(1Z,3E)-4,8-dimethylnona-1,3,7-trienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10317723
4-[2-[(2R)-2-(4,5-dimethylhexa-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 91445641
methyl 4-[2-[(2R)-2-[(E)-3-[1-(4-chlorophenyl)cyclopentyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 69251423
methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 118691740
4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 162202770
4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 173143097
4-[2-[2-[(Z)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10425961
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CID 142840942

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate (CID 87871382) is methyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate is CC/C(C)=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate?
The InChIKey is JZEVNQDBMFUTEH-PXYFPALWSA-N. The full InChI is InChI=1S/C21H27NO3/c1-4-16(2)6-5-7-19-12-13-20(23)22(19)15-14-17-8-10-18(11-9-17)21(24)25-3/h5-11,19H,4,12-15H2,1-3H3/b7-5+,16-6-/t19-/m0/s1.
What are the key properties of methyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate?
methyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate has a molecular weight of 341.45 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate is sourced from PubChem (CID 87871382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).