2-[(Z)-4-[(5R)-2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetic acid

C18H27NO5 — CID 152607005

IUPAC2-[(Z)-4-[(5R)-2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetic acid
SMILESCCCCCC(=O)/C=C/[C@H]1CCC(=O)N1C/C=C\COCC(=O)O
InChIInChI=1S/C18H27NO5/c1-2-3-4-7-16(20)10-8-15-9-11-17(21)19(15)12-5-6-13-24-14-18(22)23/h5-6,8,10,15H,2-4,7,9,11-14H2,1H3,(H,22,23)/b6-5-,10-8+/t15-/m0/s1
InChIKeyYYSQCZUPTUPAAH-WFQNQFOHSA-N
MW337.42 g/mol
LogP2.34
Rot. Bonds12

About 2-[(Z)-4-[(5R)-2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetic acid

2-[(Z)-4-[(5R)-2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetic acid (PubChem CID 152607005) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[(Z)-4-[(5R)-2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetic acid.

Molecular Properties

Compound Name2-[(Z)-4-[(5R)-2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetic acid
PubChem CID152607005
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name2-[(Z)-4-[(5R)-2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetic acid
SMILESCCCCCC(=O)/C=C/[C@H]1CCC(=O)N1C/C=C\COCC(=O)O
InChIInChI=1S/C18H27NO5/c1-2-3-4-7-16(20)10-8-15-9-11-17(21)19(15)12-5-6-13-24-14-18(22)23/h5-6,8,10,15H,2-4,7,9,11-14H2,1H3,(H,22,23)/b6-5-,10-8+/t15-/m0/s1
InChIKeyYYSQCZUPTUPAAH-WFQNQFOHSA-N
XLogP2.34
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-4-[2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]but-2-enoxy]acetic acid
CID 9923984
{(Z)-4-[(R)-2-oxo-5-((E)-3-oxo-oct-1-enyl)-pyrrolidin-1-yl]-but-2-enyloxy}-acetic acid ethyl ester
CID 12132856
{(Z)-4-[(R)-2-((E)-3-hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-but-2-enyloxy}-acetic acid
CID 12132858
methyl 2-[4-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]butoxy]acetate
CID 20755518
ethyl (Z)-4-(1-acetylpyrrolidin-2-yl)-2-hydroxy-4-oxobut-2-enoate
CID 58286032
{4-[(R)-2-Oxo-5-((E)-3-oxo-oct-1-enyl)-pyrrolidin-1-yl]-butoxy}-acetic acid methyl ester
CID 59984993
Ethyl 4-(1-acetylpyrrolidin-2-yl)-2-hydroxy-4-oxobut-2-enoate
CID 67220770
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
2-[4-[2-(3-Hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]but-2-enoxy]acetic acid
CID 69355177
2-[4-[(2R)-2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]but-2-enoxy]acetic acid
CID 69355178
Ethyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]but-2-enoxy]acetate
CID 69355897

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-[(5R)-2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetic acid?
The IUPAC name of 2-[(Z)-4-[(5R)-2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetic acid (CID 152607005) is 2-[(Z)-4-[(5R)-2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetic acid.
What is the SMILES notation for 2-[(Z)-4-[(5R)-2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetic acid?
The canonical SMILES for 2-[(Z)-4-[(5R)-2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetic acid is CCCCCC(=O)/C=C/[C@H]1CCC(=O)N1C/C=C\COCC(=O)O.
What is the InChIKey of 2-[(Z)-4-[(5R)-2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetic acid?
The InChIKey is YYSQCZUPTUPAAH-WFQNQFOHSA-N. The full InChI is InChI=1S/C18H27NO5/c1-2-3-4-7-16(20)10-8-15-9-11-17(21)19(15)12-5-6-13-24-14-18(22)23/h5-6,8,10,15H,2-4,7,9,11-14H2,1H3,(H,22,23)/b6-5-,10-8+/t15-/m0/s1.
What are the key properties of 2-[(Z)-4-[(5R)-2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetic acid?
2-[(Z)-4-[(5R)-2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetic acid has a molecular weight of 337.42 g/mol, XLogP of 2.34, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-[(5R)-2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetic acid is sourced from PubChem (CID 152607005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).