methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate

C14H16N4O3 — CID 168656653

IUPACmethyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(N2CC(CN=[N+]=[N-])CC2=O)c(C)c1
InChIInChI=1S/C14H16N4O3/c1-9-5-11(14(20)21-2)3-4-12(9)18-8-10(6-13(18)19)7-16-17-15/h3-5,10H,6-8H2,1-2H3
InChIKeyLOVVNWSRJMXHCW-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.44
Rot. Bonds4

About methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate

methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate (PubChem CID 168656653) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate
PubChem CID168656653
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Namemethyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(N2CC(CN=[N+]=[N-])CC2=O)c(C)c1
InChIInChI=1S/C14H16N4O3/c1-9-5-11(14(20)21-2)3-4-12(9)18-8-10(6-13(18)19)7-16-17-15/h3-5,10H,6-8H2,1-2H3
InChIKeyLOVVNWSRJMXHCW-UHFFFAOYSA-N
XLogP2.44
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.44
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

methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate
CID 168656288
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-chloro-2-oxopyrrolidin-1-yl)-3-methylbenzoate
CID 168688036
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168656305
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate
CID 168656250
methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate
CID 168656324
4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 168656777
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methylthiophene-3-carboxylate
CID 168656979
4-(azidomethyl)-1-(4-hydroxy-2,5-dimethylphenyl)pyrrolidin-2-one
CID 168656904
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate
CID 168656337
ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate
CID 168656094

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate (CID 168656653) is methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate is COC(=O)c1ccc(N2CC(CN=[N+]=[N-])CC2=O)c(C)c1.
What is the InChIKey of methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate?
The InChIKey is LOVVNWSRJMXHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-5-11(14(20)21-2)3-4-12(9)18-8-10(6-13(18)19)7-16-17-15/h3-5,10H,6-8H2,1-2H3.
What are the key properties of methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate?
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate has a molecular weight of 288.31 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate is sourced from PubChem (CID 168656653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).