ethyl 1-(3-bromoprop-2-ynyl)-5-oxopyrrolidine-2-carboxylate

C10H12BrNO3 — CID 156787122

IUPACethyl 1-(3-bromoprop-2-ynyl)-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCC(=O)N1CC#CBr
InChIInChI=1S/C10H12BrNO3/c1-2-15-10(14)8-4-5-9(13)12(8)7-3-6-11/h8H,2,4-5,7H2,1H3
InChIKeyZADGBQKFLSMXKC-UHFFFAOYSA-N
MW274.11 g/mol
LogP0.90
Rot. Bonds3

About ethyl 1-(3-bromoprop-2-ynyl)-5-oxopyrrolidine-2-carboxylate

ethyl 1-(3-bromoprop-2-ynyl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 156787122) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is ethyl 1-(3-bromoprop-2-ynyl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromoprop-2-ynyl)-5-oxopyrrolidine-2-carboxylate
PubChem CID156787122
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Nameethyl 1-(3-bromoprop-2-ynyl)-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCC(=O)N1CC#CBr
InChIInChI=1S/C10H12BrNO3/c1-2-15-10(14)8-4-5-9(13)12(8)7-3-6-11/h8H,2,4-5,7H2,1H3
InChIKeyZADGBQKFLSMXKC-UHFFFAOYSA-N
XLogP0.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromoprop-2-ynyl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-bromoprop-2-ynyl)-5-oxopyrrolidine-2-carboxylate (CID 156787122) is ethyl 1-(3-bromoprop-2-ynyl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromoprop-2-ynyl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-bromoprop-2-ynyl)-5-oxopyrrolidine-2-carboxylate is CCOC(=O)C1CCC(=O)N1CC#CBr.
What is the InChIKey of ethyl 1-(3-bromoprop-2-ynyl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is ZADGBQKFLSMXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-2-15-10(14)8-4-5-9(13)12(8)7-3-6-11/h8H,2,4-5,7H2,1H3.
What are the key properties of ethyl 1-(3-bromoprop-2-ynyl)-5-oxopyrrolidine-2-carboxylate?
ethyl 1-(3-bromoprop-2-ynyl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 274.11 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromoprop-2-ynyl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 156787122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).