methyl 2-[4-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]butoxy]acetate

C19H31NO5 — CID 20755518

IUPACmethyl 2-[4-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]butoxy]acetate
SMILESCCCCCC(=O)/C=C/C1CCC(=O)N1CCCCOCC(=O)OC
InChIInChI=1S/C19H31NO5/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/h9,11,16H,3-8,10,12-15H2,1-2H3/b11-9+
InChIKeyPDGIUJDGAGZFSW-PKNBQFBNSA-N
MW353.46 g/mol
LogP2.65
Rot. Bonds13

About methyl 2-[4-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]butoxy]acetate

methyl 2-[4-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]butoxy]acetate (PubChem CID 20755518) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is methyl 2-[4-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]butoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]butoxy]acetate
PubChem CID20755518
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Namemethyl 2-[4-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]butoxy]acetate
SMILESCCCCCC(=O)/C=C/C1CCC(=O)N1CCCCOCC(=O)OC
InChIInChI=1S/C19H31NO5/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/h9,11,16H,3-8,10,12-15H2,1-2H3/b11-9+
InChIKeyPDGIUJDGAGZFSW-PKNBQFBNSA-N
XLogP2.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
{4-[(R)-2-Oxo-5-((E)-3-oxo-oct-1-enyl)-pyrrolidin-1-yl]-butoxy}-acetic acid methyl ester
CID 59984993
methyl 2-[4-[(5R)-2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]butoxy]acetate
CID 69354936
Methyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]butoxy]acetate
CID 69354940
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
Methyl 2-[4-[2-oxo-5-(3-oxooctylidene)pyrrolidin-1-yl]butoxy]acetate
CID 91089814
methyl 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
CID 142205934
2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
CID 142205938
2-[(Z)-4-[(5R)-2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetic acid
CID 152607005
ethyl 7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate
CID 154110224
methyl 2-[4-[(2R)-2-[(E,3S)-3-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
CID 164003955

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]butoxy]acetate?
The IUPAC name of methyl 2-[4-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]butoxy]acetate (CID 20755518) is methyl 2-[4-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]butoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]butoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]butoxy]acetate is CCCCCC(=O)/C=C/C1CCC(=O)N1CCCCOCC(=O)OC.
What is the InChIKey of methyl 2-[4-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]butoxy]acetate?
The InChIKey is PDGIUJDGAGZFSW-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H31NO5/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/h9,11,16H,3-8,10,12-15H2,1-2H3/b11-9+.
What are the key properties of methyl 2-[4-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]butoxy]acetate?
methyl 2-[4-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]butoxy]acetate has a molecular weight of 353.46 g/mol, XLogP of 2.65, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]butoxy]acetate is sourced from PubChem (CID 20755518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).