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

C23H31NO3 — CID 87714134

IUPACmethyl 4-[2-[(2R)-2-[(1E,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
SMILESCCCC/C(C)=C/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H31NO3/c1-4-5-7-18(2)8-6-9-21-14-15-22(25)24(21)17-16-19-10-12-20(13-11-19)23(26)27-3/h6,8-13,21H,4-5,7,14-17H2,1-3H3/b9-6+,18-8+/t21-/m0/s1
InChIKeyYNZPHWFZUHBQAW-LNDXRRDCSA-N
MW369.51 g/mol
LogP4.70
Rot. Bonds9

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

methyl 4-[2-[(2R)-2-[(1E,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate (PubChem CID 87714134) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is methyl 4-[2-[(2R)-2-[(1E,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2R)-2-[(1E,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
PubChem CID87714134
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Namemethyl 4-[2-[(2R)-2-[(1E,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
SMILESCCCC/C(C)=C/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H31NO3/c1-4-5-7-18(2)8-6-9-21-14-15-22(25)24(21)17-16-19-10-12-20(13-11-19)23(26)27-3/h6,8-13,21H,4-5,7,14-17H2,1-3H3/b9-6+,18-8+/t21-/m0/s1
InChIKeyYNZPHWFZUHBQAW-LNDXRRDCSA-N
XLogP4.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.70
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,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 87871382
4-[2-[2-[(1Z,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 88709641
4-[2-[(2R)-2-[(1Z,3E)-4,8-dimethylnona-1,3,7-trienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10317723
methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 87714246
methyl 4-[2-[(2R)-2-[(3S)-3-hydroxy-5,5-dimethylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 69247914
4-[2-[(2R)-2-(4,5-dimethylhexa-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 91445641
4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 71002459
4-[2-[2-(3-methylocta-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 91128751
4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250286
4-[2-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69249663
methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 118691740
methyl 4-[2-[(2R)-2-[(E)-3-[1-(4-chlorophenyl)cyclopentyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 69251423

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2R)-2-[(1E,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[(2R)-2-[(1E,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate (CID 87714134) is methyl 4-[2-[(2R)-2-[(1E,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(2R)-2-[(1E,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[(2R)-2-[(1E,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate is CCCC/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,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate?
The InChIKey is YNZPHWFZUHBQAW-LNDXRRDCSA-N. The full InChI is InChI=1S/C23H31NO3/c1-4-5-7-18(2)8-6-9-21-14-15-22(25)24(21)17-16-19-10-12-20(13-11-19)23(26)27-3/h6,8-13,21H,4-5,7,14-17H2,1-3H3/b9-6+,18-8+/t21-/m0/s1.
What are the key properties of methyl 4-[2-[(2R)-2-[(1E,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate?
methyl 4-[2-[(2R)-2-[(1E,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate has a molecular weight of 369.51 g/mol, XLogP of 4.70, 9 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,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate is sourced from PubChem (CID 87714134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).