1-(4-propan-2-yl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrole-2,5-diol

C12H18N2O4 — CID 91058137

IUPAC1-(4-propan-2-yl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrole-2,5-diol
SMILESCC(C)C1OCC2C(CO1)N2n1c(O)ccc1O
InChIInChI=1S/C12H18N2O4/c1-7(2)12-17-5-8-9(6-18-12)13(8)14-10(15)3-4-11(14)16/h3-4,7-9,12,15-16H,5-6H2,1-2H3
InChIKeyIXZVWHMADKPPBH-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.62
Rot. Bonds2

About 1-(4-propan-2-yl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrole-2,5-diol

1-(4-propan-2-yl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrole-2,5-diol (PubChem CID 91058137) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-(4-propan-2-yl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(4-propan-2-yl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrole-2,5-diol
PubChem CID91058137
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-(4-propan-2-yl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrole-2,5-diol
SMILESCC(C)C1OCC2C(CO1)N2n1c(O)ccc1O
InChIInChI=1S/C12H18N2O4/c1-7(2)12-17-5-8-9(6-18-12)13(8)14-10(15)3-4-11(14)16/h3-4,7-9,12,15-16H,5-6H2,1-2H3
InChIKeyIXZVWHMADKPPBH-UHFFFAOYSA-N
XLogP0.62
TPSA66.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-yl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrole-2,5-diol?
The IUPAC name of 1-(4-propan-2-yl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrole-2,5-diol (CID 91058137) is 1-(4-propan-2-yl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(4-propan-2-yl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrole-2,5-diol?
The canonical SMILES for 1-(4-propan-2-yl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrole-2,5-diol is CC(C)C1OCC2C(CO1)N2n1c(O)ccc1O.
What is the InChIKey of 1-(4-propan-2-yl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrole-2,5-diol?
The InChIKey is IXZVWHMADKPPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7(2)12-17-5-8-9(6-18-12)13(8)14-10(15)3-4-11(14)16/h3-4,7-9,12,15-16H,5-6H2,1-2H3.
What are the key properties of 1-(4-propan-2-yl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrole-2,5-diol?
1-(4-propan-2-yl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrole-2,5-diol has a molecular weight of 254.29 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-yl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrole-2,5-diol is sourced from PubChem (CID 91058137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).