[1-(2-amino-2-oxoethyl)-5-oxopyrrolidin-3-yl] benzoate

C13H14N2O4 — CID 13202146

IUPAC[1-(2-amino-2-oxoethyl)-5-oxopyrrolidin-3-yl] benzoate
SMILESNC(=O)CN1CC(OC(=O)c2ccccc2)CC1=O
InChIInChI=1S/C13H14N2O4/c14-11(16)8-15-7-10(6-12(15)17)19-13(18)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)
InChIKeyWHMQYYXMYHNOLL-UHFFFAOYSA-N
MW262.26 g/mol
LogP-0.07
Rot. Bonds4

About [1-(2-amino-2-oxoethyl)-5-oxopyrrolidin-3-yl] benzoate

[1-(2-amino-2-oxoethyl)-5-oxopyrrolidin-3-yl] benzoate (PubChem CID 13202146) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is [1-(2-amino-2-oxoethyl)-5-oxopyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[1-(2-amino-2-oxoethyl)-5-oxopyrrolidin-3-yl] benzoate
PubChem CID13202146
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name[1-(2-amino-2-oxoethyl)-5-oxopyrrolidin-3-yl] benzoate
SMILESNC(=O)CN1CC(OC(=O)c2ccccc2)CC1=O
InChIInChI=1S/C13H14N2O4/c14-11(16)8-15-7-10(6-12(15)17)19-13(18)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)
InChIKeyWHMQYYXMYHNOLL-UHFFFAOYSA-N
XLogP-0.07
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-2-oxoethyl)-5-oxopyrrolidin-3-yl] benzoate?
The IUPAC name of [1-(2-amino-2-oxoethyl)-5-oxopyrrolidin-3-yl] benzoate (CID 13202146) is [1-(2-amino-2-oxoethyl)-5-oxopyrrolidin-3-yl] benzoate.
What is the SMILES notation for [1-(2-amino-2-oxoethyl)-5-oxopyrrolidin-3-yl] benzoate?
The canonical SMILES for [1-(2-amino-2-oxoethyl)-5-oxopyrrolidin-3-yl] benzoate is NC(=O)CN1CC(OC(=O)c2ccccc2)CC1=O.
What is the InChIKey of [1-(2-amino-2-oxoethyl)-5-oxopyrrolidin-3-yl] benzoate?
The InChIKey is WHMQYYXMYHNOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c14-11(16)8-15-7-10(6-12(15)17)19-13(18)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16).
What are the key properties of [1-(2-amino-2-oxoethyl)-5-oxopyrrolidin-3-yl] benzoate?
[1-(2-amino-2-oxoethyl)-5-oxopyrrolidin-3-yl] benzoate has a molecular weight of 262.26 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-2-oxoethyl)-5-oxopyrrolidin-3-yl] benzoate is sourced from PubChem (CID 13202146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).