1-[2-amino-5-(3-amino-4-hydroxypyrrolidin-1-yl)phenyl]ethane-1,2-diol

C12H19N3O3 — CID 12011664

IUPAC1-[2-amino-5-(3-amino-4-hydroxypyrrolidin-1-yl)phenyl]ethane-1,2-diol
SMILESNc1ccc(N2CC(N)C(O)C2)cc1C(O)CO
InChIInChI=1S/C12H19N3O3/c13-9-2-1-7(3-8(9)12(18)6-16)15-4-10(14)11(17)5-15/h1-3,10-12,16-18H,4-6,13-14H2
InChIKeyVCBOYRJSKIVNRY-UHFFFAOYSA-N
MW253.30 g/mol
LogP-1.20
Rot. Bonds3

About 1-[2-amino-5-(3-amino-4-hydroxypyrrolidin-1-yl)phenyl]ethane-1,2-diol

1-[2-amino-5-(3-amino-4-hydroxypyrrolidin-1-yl)phenyl]ethane-1,2-diol (PubChem CID 12011664) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[2-amino-5-(3-amino-4-hydroxypyrrolidin-1-yl)phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-amino-5-(3-amino-4-hydroxypyrrolidin-1-yl)phenyl]ethane-1,2-diol
PubChem CID12011664
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-[2-amino-5-(3-amino-4-hydroxypyrrolidin-1-yl)phenyl]ethane-1,2-diol
SMILESNc1ccc(N2CC(N)C(O)C2)cc1C(O)CO
InChIInChI=1S/C12H19N3O3/c13-9-2-1-7(3-8(9)12(18)6-16)15-4-10(14)11(17)5-15/h1-3,10-12,16-18H,4-6,13-14H2
InChIKeyVCBOYRJSKIVNRY-UHFFFAOYSA-N
XLogP-1.20
TPSA115.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-1.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(3-amino-4-hydroxypyrrolidin-1-yl)phenyl]ethane-1,2-diol?
The IUPAC name of 1-[2-amino-5-(3-amino-4-hydroxypyrrolidin-1-yl)phenyl]ethane-1,2-diol (CID 12011664) is 1-[2-amino-5-(3-amino-4-hydroxypyrrolidin-1-yl)phenyl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-amino-5-(3-amino-4-hydroxypyrrolidin-1-yl)phenyl]ethane-1,2-diol?
The canonical SMILES for 1-[2-amino-5-(3-amino-4-hydroxypyrrolidin-1-yl)phenyl]ethane-1,2-diol is Nc1ccc(N2CC(N)C(O)C2)cc1C(O)CO.
What is the InChIKey of 1-[2-amino-5-(3-amino-4-hydroxypyrrolidin-1-yl)phenyl]ethane-1,2-diol?
The InChIKey is VCBOYRJSKIVNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c13-9-2-1-7(3-8(9)12(18)6-16)15-4-10(14)11(17)5-15/h1-3,10-12,16-18H,4-6,13-14H2.
What are the key properties of 1-[2-amino-5-(3-amino-4-hydroxypyrrolidin-1-yl)phenyl]ethane-1,2-diol?
1-[2-amino-5-(3-amino-4-hydroxypyrrolidin-1-yl)phenyl]ethane-1,2-diol has a molecular weight of 253.30 g/mol, XLogP of -1.20, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(3-amino-4-hydroxypyrrolidin-1-yl)phenyl]ethane-1,2-diol is sourced from PubChem (CID 12011664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).