2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enyl acetate

C18H28BrNO3 — CID 102300167

IUPAC2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)[C@@H]1CCC(=O)N1C/C(Br)=C\CCCCCC
InChIInChI=1S/C18H28BrNO3/c1-4-5-6-7-8-9-16(19)12-20-17(10-11-18(20)22)14(2)13-23-15(3)21/h9,17H,2,4-8,10-13H2,1,3H3/b16-9+/t17-/m0/s1
InChIKeyIEIUWKDUSSOKSA-NDCSFFLDSA-N
MW386.33 g/mol
LogP4.35
Rot. Bonds10

About 2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enyl acetate

2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enyl acetate (PubChem CID 102300167) has the molecular formula C18H28BrNO3 and a molecular weight of 386.33 g/mol. Its IUPAC name is 2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enyl acetate.

Molecular Properties

Compound Name2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enyl acetate
PubChem CID102300167
Molecular FormulaC18H28BrNO3
Molecular Weight386.33 g/mol
Exact Mass385.13
IUPAC Name2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)[C@@H]1CCC(=O)N1C/C(Br)=C\CCCCCC
InChIInChI=1S/C18H28BrNO3/c1-4-5-6-7-8-9-16(19)12-20-17(10-11-18(20)22)14(2)13-23-15(3)21/h9,17H,2,4-8,10-13H2,1,3H3/b16-9+/t17-/m0/s1
InChIKeyIEIUWKDUSSOKSA-NDCSFFLDSA-N
XLogP4.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-hydroxyprop-1-en-2-yl)pyrrolidin-2-one
CID 10497599
[(8S)-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate
CID 11298508

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enyl acetate?
The IUPAC name of 2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enyl acetate (CID 102300167) is 2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enyl acetate.
What is the SMILES notation for 2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enyl acetate?
The canonical SMILES for 2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enyl acetate is C=C(COC(C)=O)[C@@H]1CCC(=O)N1C/C(Br)=C\CCCCCC.
What is the InChIKey of 2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enyl acetate?
The InChIKey is IEIUWKDUSSOKSA-NDCSFFLDSA-N. The full InChI is InChI=1S/C18H28BrNO3/c1-4-5-6-7-8-9-16(19)12-20-17(10-11-18(20)22)14(2)13-23-15(3)21/h9,17H,2,4-8,10-13H2,1,3H3/b16-9+/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enyl acetate?
2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enyl acetate has a molecular weight of 386.33 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enyl acetate is sourced from PubChem (CID 102300167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).