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

C13H13ClN4O3 — CID 168656288

IUPACmethyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate
SMILESCOC(=O)c1ccc(N2CC(CN=[N+]=[N-])CC2=O)c(Cl)c1
InChIInChI=1S/C13H13ClN4O3/c1-21-13(20)9-2-3-11(10(14)5-9)18-7-8(4-12(18)19)6-16-17-15/h2-3,5,8H,4,6-7H2,1H3
InChIKeyIHOKOXDJISJXIG-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.79
Rot. Bonds4

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

methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate (PubChem CID 168656288) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate
PubChem CID168656288
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Namemethyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate
SMILESCOC(=O)c1ccc(N2CC(CN=[N+]=[N-])CC2=O)c(Cl)c1
InChIInChI=1S/C13H13ClN4O3/c1-21-13(20)9-2-3-11(10(14)5-9)18-7-8(4-12(18)19)6-16-17-15/h2-3,5,8H,4,6-7H2,1H3
InChIKeyIHOKOXDJISJXIG-UHFFFAOYSA-N
XLogP2.79
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.79
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-methylbenzoate
CID 168656653
methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662293
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168656279
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate
CID 168656250
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168656305
ethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate
CID 168656101
methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate
CID 168656324
N-[3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-chlorophenyl]acetamide
CID 168655979
4-(azidomethyl)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-one
CID 168657975
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate
CID 168656337
methyl 6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-3-carboxylate
CID 168656334
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-chlorobenzoate?
The IUPAC name of methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate (CID 168656288) is methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate.
What is the SMILES notation for methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate?
The canonical SMILES for methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate is COC(=O)c1ccc(N2CC(CN=[N+]=[N-])CC2=O)c(Cl)c1.
What is the InChIKey of methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate?
The InChIKey is IHOKOXDJISJXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-21-13(20)9-2-3-11(10(14)5-9)18-7-8(4-12(18)19)6-16-17-15/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate?
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate has a molecular weight of 308.73 g/mol, XLogP of 2.79, 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-chlorobenzoate is sourced from PubChem (CID 168656288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).