ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate

C14H15BrN4O3 — CID 168656094

IUPACethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate
SMILESCCOC(=O)c1cc(Br)ccc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C14H15BrN4O3/c1-2-22-14(21)11-6-10(15)3-4-12(11)19-8-9(5-13(19)20)7-17-18-16/h3-4,6,9H,2,5,7-8H2,1H3
InChIKeyPSBNYKQJJWYGAD-UHFFFAOYSA-N
MW367.20 g/mol
LogP3.29
Rot. Bonds5

About ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate

ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate (PubChem CID 168656094) has the molecular formula C14H15BrN4O3 and a molecular weight of 367.20 g/mol. Its IUPAC name is ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate.

Molecular Properties

Compound Nameethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate
PubChem CID168656094
Molecular FormulaC14H15BrN4O3
Molecular Weight367.20 g/mol
Exact Mass366.03
IUPAC Nameethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate
SMILESCCOC(=O)c1cc(Br)ccc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C14H15BrN4O3/c1-2-22-14(21)11-6-10(15)3-4-12(11)19-8-9(5-13(19)20)7-17-18-16/h3-4,6,9H,2,5,7-8H2,1H3
InChIKeyPSBNYKQJJWYGAD-UHFFFAOYSA-N
XLogP3.29
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669823
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168656305
4-(azidomethyl)-1-(4-bromo-2-hydroxyphenyl)pyrrolidin-2-one
CID 168657898
ethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684142
4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one
CID 168656251
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168656279
ethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate
CID 168656101
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate
CID 168656653
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168657961
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate
CID 168656337
5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168663637
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate
CID 168656288

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate?
The IUPAC name of ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate (CID 168656094) is ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate.
What is the SMILES notation for ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate?
The canonical SMILES for ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate is CCOC(=O)c1cc(Br)ccc1N1CC(CN=[N+]=[N-])CC1=O.
What is the InChIKey of ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate?
The InChIKey is PSBNYKQJJWYGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O3/c1-2-22-14(21)11-6-10(15)3-4-12(11)19-8-9(5-13(19)20)7-17-18-16/h3-4,6,9H,2,5,7-8H2,1H3.
What are the key properties of ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate?
ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate has a molecular weight of 367.20 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate is sourced from PubChem (CID 168656094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).