methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate

C19H33NO5 — CID 59984991

IUPACmethyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
SMILESCCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCOCC(=O)OC
InChIInChI=1S/C19H33NO5/c1-3-4-5-8-17(21)11-9-16-10-12-18(22)20(16)13-6-7-14-25-15-19(23)24-2/h9,11,16-17,21H,3-8,10,12-15H2,1-2H3/b11-9+/t16-,17-/m0/s1
InChIKeySYOMZAQYAZEGGE-PMOIYJJYSA-N
MW355.48 g/mol
LogP2.44
Rot. Bonds13

About methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate

methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate (PubChem CID 59984991) has the molecular formula C19H33NO5 and a molecular weight of 355.48 g/mol. Its IUPAC name is methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
PubChem CID59984991
Molecular FormulaC19H33NO5
Molecular Weight355.48 g/mol
Exact Mass355.24
IUPAC Namemethyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
SMILESCCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCOCC(=O)OC
InChIInChI=1S/C19H33NO5/c1-3-4-5-8-17(21)11-9-16-10-12-18(22)20(16)13-6-7-14-25-15-19(23)24-2/h9,11,16-17,21H,3-8,10,12-15H2,1-2H3/b11-9+/t16-,17-/m0/s1
InChIKeySYOMZAQYAZEGGE-PMOIYJJYSA-N
XLogP2.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 10316917
7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-2-methylheptanoic acid
CID 22770548
4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate
CID 10155288
2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid
CID 69355887
ethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-5-methylheptanoate
CID 22770546
2-[4-[(2R)-2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]but-2-enoxy]acetic acid
CID 69355178
7-[2-[(3R)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 91518834
7-[(2R)-2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 69020366
methyl 2,7-bis[2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoate
CID 69023632
4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid
CID 69356210
4-[2-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69249663
4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250286

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate?
The IUPAC name of methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate (CID 59984991) is methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate?
The canonical SMILES for methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate is CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCOCC(=O)OC.
What is the InChIKey of methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate?
The InChIKey is SYOMZAQYAZEGGE-PMOIYJJYSA-N. The full InChI is InChI=1S/C19H33NO5/c1-3-4-5-8-17(21)11-9-16-10-12-18(22)20(16)13-6-7-14-25-15-19(23)24-2/h9,11,16-17,21H,3-8,10,12-15H2,1-2H3/b11-9+/t16-,17-/m0/s1.
What are the key properties of methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate?
methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate has a molecular weight of 355.48 g/mol, XLogP of 2.44, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate is sourced from PubChem (CID 59984991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).