ethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate

C15H19N5O3 — CID 168656101

IUPACethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate
SMILESCCOC(=O)c1ccc(NC)c(N2CC(CN=[N+]=[N-])CC2=O)c1
InChIInChI=1S/C15H19N5O3/c1-3-23-15(22)11-4-5-12(17-2)13(7-11)20-9-10(6-14(20)21)8-18-19-16/h4-5,7,10,17H,3,6,8-9H2,1-2H3
InChIKeyBLVHQSXLKWWWDY-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.57
Rot. Bonds6

About ethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate

ethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate (PubChem CID 168656101) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is ethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate
PubChem CID168656101
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Nameethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate
SMILESCCOC(=O)c1ccc(NC)c(N2CC(CN=[N+]=[N-])CC2=O)c1
InChIInChI=1S/C15H19N5O3/c1-3-23-15(22)11-4-5-12(17-2)13(7-11)20-9-10(6-14(20)21)8-18-19-16/h4-5,7,10,17H,3,6,8-9H2,1-2H3
InChIKeyBLVHQSXLKWWWDY-UHFFFAOYSA-N
XLogP2.57
TPSA107.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(methylamino)-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669830
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate
CID 168656653
4-(azidomethyl)-1-[2-(methylamino)phenyl]pyrrolidin-2-one
CID 168656259
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate
CID 168656288
ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate
CID 168656094
4-(azidomethyl)-1-[4-bromo-2-(methylamino)phenyl]pyrrolidin-2-one
CID 168656251
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate
CID 168656250
butyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168656033
3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybenzoic acid
CID 168657662
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168656279
4-(methylamino)-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168669985
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168656305

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate?
The IUPAC name of ethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate (CID 168656101) is ethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate.
What is the SMILES notation for ethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate?
The canonical SMILES for ethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate is CCOC(=O)c1ccc(NC)c(N2CC(CN=[N+]=[N-])CC2=O)c1.
What is the InChIKey of ethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate?
The InChIKey is BLVHQSXLKWWWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-3-23-15(22)11-4-5-12(17-2)13(7-11)20-9-10(6-14(20)21)8-18-19-16/h4-5,7,10,17H,3,6,8-9H2,1-2H3.
What are the key properties of ethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate?
ethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate has a molecular weight of 317.35 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-(methylamino)benzoate is sourced from PubChem (CID 168656101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).