2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one

C15H19N3O2 — CID 171854654

IUPAC2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
SMILESO=C1CC[C@H](CNCCN2Cc3ccccc3C2=O)N1
InChIInChI=1S/C15H19N3O2/c19-14-6-5-12(17-14)9-16-7-8-18-10-11-3-1-2-4-13(11)15(18)20/h1-4,12,16H,5-10H2,(H,17,19)/t12-/m1/s1
InChIKeyAFNQUERWBKHMOP-GFCCVEGCSA-N
MW273.34 g/mol
LogP0.51
Rot. Bonds5

About 2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one

2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one (PubChem CID 171854654) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
PubChem CID171854654
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
SMILESO=C1CC[C@H](CNCCN2Cc3ccccc3C2=O)N1
InChIInChI=1S/C15H19N3O2/c19-14-6-5-12(17-14)9-16-7-8-18-10-11-3-1-2-4-13(11)15(18)20/h1-4,12,16H,5-10H2,(H,17,19)/t12-/m1/s1
InChIKeyAFNQUERWBKHMOP-GFCCVEGCSA-N
XLogP0.51
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one (CID 171854654) is 2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one is O=C1CC[C@H](CNCCN2Cc3ccccc3C2=O)N1.
What is the InChIKey of 2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one?
The InChIKey is AFNQUERWBKHMOP-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19N3O2/c19-14-6-5-12(17-14)9-16-7-8-18-10-11-3-1-2-4-13(11)15(18)20/h1-4,12,16H,5-10H2,(H,17,19)/t12-/m1/s1.
What are the key properties of 2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one?
2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one has a molecular weight of 273.34 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 171854654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).