1-(3-amino-3-hydroxypropyl)-2-hydroxy-2H-pyrrol-5-one

C7H12N2O3 — CID 126589528

IUPAC1-(3-amino-3-hydroxypropyl)-2-hydroxy-2H-pyrrol-5-one
SMILESNC(O)CCN1C(=O)C=CC1O
InChIInChI=1S/C7H12N2O3/c8-5(10)3-4-9-6(11)1-2-7(9)12/h1-2,5-6,10-11H,3-4,8H2
InChIKeyGXLCLIUEGPZFIR-UHFFFAOYSA-N
MW172.18 g/mol
LogP-1.63
Rot. Bonds3

About 1-(3-amino-3-hydroxypropyl)-2-hydroxy-2H-pyrrol-5-one

1-(3-amino-3-hydroxypropyl)-2-hydroxy-2H-pyrrol-5-one (PubChem CID 126589528) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1-(3-amino-3-hydroxypropyl)-2-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3-amino-3-hydroxypropyl)-2-hydroxy-2H-pyrrol-5-one
PubChem CID126589528
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name1-(3-amino-3-hydroxypropyl)-2-hydroxy-2H-pyrrol-5-one
SMILESNC(O)CCN1C(=O)C=CC1O
InChIInChI=1S/C7H12N2O3/c8-5(10)3-4-9-6(11)1-2-7(9)12/h1-2,5-6,10-11H,3-4,8H2
InChIKeyGXLCLIUEGPZFIR-UHFFFAOYSA-N
XLogP-1.63
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-hydroxypropyl)-2-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 1-(3-amino-3-hydroxypropyl)-2-hydroxy-2H-pyrrol-5-one (CID 126589528) is 1-(3-amino-3-hydroxypropyl)-2-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3-amino-3-hydroxypropyl)-2-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 1-(3-amino-3-hydroxypropyl)-2-hydroxy-2H-pyrrol-5-one is NC(O)CCN1C(=O)C=CC1O.
What is the InChIKey of 1-(3-amino-3-hydroxypropyl)-2-hydroxy-2H-pyrrol-5-one?
The InChIKey is GXLCLIUEGPZFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c8-5(10)3-4-9-6(11)1-2-7(9)12/h1-2,5-6,10-11H,3-4,8H2.
What are the key properties of 1-(3-amino-3-hydroxypropyl)-2-hydroxy-2H-pyrrol-5-one?
1-(3-amino-3-hydroxypropyl)-2-hydroxy-2H-pyrrol-5-one has a molecular weight of 172.18 g/mol, XLogP of -1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-hydroxypropyl)-2-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 126589528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).