ethyl 2-[(Z)-4-[(5R)-2-methylidene-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetate

C21H33NO4 — CID 89343509

IUPACethyl 2-[(Z)-4-[(5R)-2-methylidene-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetate
SMILESC=C1CC[C@H](/C=C/C(=O)CCCCC)N1C/C=C\COCC(=O)OCC
InChIInChI=1S/C21H33NO4/c1-4-6-7-10-20(23)14-13-19-12-11-18(3)22(19)15-8-9-16-25-17-21(24)26-5-2/h8-9,13-14,19H,3-7,10-12,15-17H2,1-2H3/b9-8-,14-13+/t19-/m1/s1
InChIKeyACYFSPVYUOYATA-WQXIEDCOSA-N
MW363.50 g/mol
LogP3.81
Rot. Bonds13

About ethyl 2-[(Z)-4-[(5R)-2-methylidene-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetate

ethyl 2-[(Z)-4-[(5R)-2-methylidene-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetate (PubChem CID 89343509) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is ethyl 2-[(Z)-4-[(5R)-2-methylidene-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(Z)-4-[(5R)-2-methylidene-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetate
PubChem CID89343509
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Nameethyl 2-[(Z)-4-[(5R)-2-methylidene-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetate
SMILESC=C1CC[C@H](/C=C/C(=O)CCCCC)N1C/C=C\COCC(=O)OCC
InChIInChI=1S/C21H33NO4/c1-4-6-7-10-20(23)14-13-19-12-11-18(3)22(19)15-8-9-16-25-17-21(24)26-5-2/h8-9,13-14,19H,3-7,10-12,15-17H2,1-2H3/b9-8-,14-13+/t19-/m1/s1
InChIKeyACYFSPVYUOYATA-WQXIEDCOSA-N
XLogP3.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-4-[(5R)-2-methylidene-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetate?
The IUPAC name of ethyl 2-[(Z)-4-[(5R)-2-methylidene-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetate (CID 89343509) is ethyl 2-[(Z)-4-[(5R)-2-methylidene-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetate.
What is the SMILES notation for ethyl 2-[(Z)-4-[(5R)-2-methylidene-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetate?
The canonical SMILES for ethyl 2-[(Z)-4-[(5R)-2-methylidene-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetate is C=C1CC[C@H](/C=C/C(=O)CCCCC)N1C/C=C\COCC(=O)OCC.
What is the InChIKey of ethyl 2-[(Z)-4-[(5R)-2-methylidene-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetate?
The InChIKey is ACYFSPVYUOYATA-WQXIEDCOSA-N. The full InChI is InChI=1S/C21H33NO4/c1-4-6-7-10-20(23)14-13-19-12-11-18(3)22(19)15-8-9-16-25-17-21(24)26-5-2/h8-9,13-14,19H,3-7,10-12,15-17H2,1-2H3/b9-8-,14-13+/t19-/m1/s1.
What are the key properties of ethyl 2-[(Z)-4-[(5R)-2-methylidene-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetate?
ethyl 2-[(Z)-4-[(5R)-2-methylidene-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetate has a molecular weight of 363.50 g/mol, XLogP of 3.81, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-4-[(5R)-2-methylidene-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetate is sourced from PubChem (CID 89343509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).