(3S)-3-amino-1-[2-(4-amino-3-nitrophenyl)ethyl]pyrrolidin-2-one

C12H16N4O3 — CID 20680709

IUPAC(3S)-3-amino-1-[2-(4-amino-3-nitrophenyl)ethyl]pyrrolidin-2-one
SMILESNc1ccc(CCN2CC[C@H](N)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3/c13-9-2-1-8(7-11(9)16(18)19)3-5-15-6-4-10(14)12(15)17/h1-2,7,10H,3-6,13-14H2/t10-/m0/s1
InChIKeyIUTNEBHUJRFBTF-JTQLQIEISA-N
MW264.29 g/mol
LogP0.28
Rot. Bonds4

About (3S)-3-amino-1-[2-(4-amino-3-nitrophenyl)ethyl]pyrrolidin-2-one

(3S)-3-amino-1-[2-(4-amino-3-nitrophenyl)ethyl]pyrrolidin-2-one (PubChem CID 20680709) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is (3S)-3-amino-1-[2-(4-amino-3-nitrophenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-[2-(4-amino-3-nitrophenyl)ethyl]pyrrolidin-2-one
PubChem CID20680709
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Name(3S)-3-amino-1-[2-(4-amino-3-nitrophenyl)ethyl]pyrrolidin-2-one
SMILESNc1ccc(CCN2CC[C@H](N)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3/c13-9-2-1-8(7-11(9)16(18)19)3-5-15-6-4-10(14)12(15)17/h1-2,7,10H,3-6,13-14H2/t10-/m0/s1
InChIKeyIUTNEBHUJRFBTF-JTQLQIEISA-N
XLogP0.28
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[2-(4-amino-3-nitrophenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-amino-1-[2-(4-amino-3-nitrophenyl)ethyl]pyrrolidin-2-one (CID 20680709) is (3S)-3-amino-1-[2-(4-amino-3-nitrophenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-amino-1-[2-(4-amino-3-nitrophenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-amino-1-[2-(4-amino-3-nitrophenyl)ethyl]pyrrolidin-2-one is Nc1ccc(CCN2CC[C@H](N)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (3S)-3-amino-1-[2-(4-amino-3-nitrophenyl)ethyl]pyrrolidin-2-one?
The InChIKey is IUTNEBHUJRFBTF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N4O3/c13-9-2-1-8(7-11(9)16(18)19)3-5-15-6-4-10(14)12(15)17/h1-2,7,10H,3-6,13-14H2/t10-/m0/s1.
What are the key properties of (3S)-3-amino-1-[2-(4-amino-3-nitrophenyl)ethyl]pyrrolidin-2-one?
(3S)-3-amino-1-[2-(4-amino-3-nitrophenyl)ethyl]pyrrolidin-2-one has a molecular weight of 264.29 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[2-(4-amino-3-nitrophenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 20680709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).