1,4-dihydroxy-1,4-bis[(2-methylpyrrolidin-1-yl)oxy]butane-2,3-dione

C14H24N2O6 — CID 91356468

IUPAC1,4-dihydroxy-1,4-bis[(2-methylpyrrolidin-1-yl)oxy]butane-2,3-dione
SMILESCC1CCCN1OC(O)C(=O)C(=O)C(O)ON1CCCC1C
InChIInChI=1S/C14H24N2O6/c1-9-5-3-7-15(9)21-13(19)11(17)12(18)14(20)22-16-8-4-6-10(16)2/h9-10,13-14,19-20H,3-8H2,1-2H3
InChIKeyYFRXSDNJWOGDCA-UHFFFAOYSA-N
MW316.35 g/mol
LogP-0.41
Rot. Bonds7

About 1,4-dihydroxy-1,4-bis[(2-methylpyrrolidin-1-yl)oxy]butane-2,3-dione

1,4-dihydroxy-1,4-bis[(2-methylpyrrolidin-1-yl)oxy]butane-2,3-dione (PubChem CID 91356468) has the molecular formula C14H24N2O6 and a molecular weight of 316.35 g/mol. Its IUPAC name is 1,4-dihydroxy-1,4-bis[(2-methylpyrrolidin-1-yl)oxy]butane-2,3-dione.

Molecular Properties

Compound Name1,4-dihydroxy-1,4-bis[(2-methylpyrrolidin-1-yl)oxy]butane-2,3-dione
PubChem CID91356468
Molecular FormulaC14H24N2O6
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Name1,4-dihydroxy-1,4-bis[(2-methylpyrrolidin-1-yl)oxy]butane-2,3-dione
SMILESCC1CCCN1OC(O)C(=O)C(=O)C(O)ON1CCCC1C
InChIInChI=1S/C14H24N2O6/c1-9-5-3-7-15(9)21-13(19)11(17)12(18)14(20)22-16-8-4-6-10(16)2/h9-10,13-14,19-20H,3-8H2,1-2H3
InChIKeyYFRXSDNJWOGDCA-UHFFFAOYSA-N
XLogP-0.41
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,4-dihydroxy-1,4-bis[(2-methylpyrrolidin-1-yl)oxy]butane-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-1,4-bis[(2-methylpyrrolidin-1-yl)oxy]butane-2,3-dione?
The IUPAC name of 1,4-dihydroxy-1,4-bis[(2-methylpyrrolidin-1-yl)oxy]butane-2,3-dione (CID 91356468) is 1,4-dihydroxy-1,4-bis[(2-methylpyrrolidin-1-yl)oxy]butane-2,3-dione.
What is the SMILES notation for 1,4-dihydroxy-1,4-bis[(2-methylpyrrolidin-1-yl)oxy]butane-2,3-dione?
The canonical SMILES for 1,4-dihydroxy-1,4-bis[(2-methylpyrrolidin-1-yl)oxy]butane-2,3-dione is CC1CCCN1OC(O)C(=O)C(=O)C(O)ON1CCCC1C.
What is the InChIKey of 1,4-dihydroxy-1,4-bis[(2-methylpyrrolidin-1-yl)oxy]butane-2,3-dione?
The InChIKey is YFRXSDNJWOGDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O6/c1-9-5-3-7-15(9)21-13(19)11(17)12(18)14(20)22-16-8-4-6-10(16)2/h9-10,13-14,19-20H,3-8H2,1-2H3.
What are the key properties of 1,4-dihydroxy-1,4-bis[(2-methylpyrrolidin-1-yl)oxy]butane-2,3-dione?
1,4-dihydroxy-1,4-bis[(2-methylpyrrolidin-1-yl)oxy]butane-2,3-dione has a molecular weight of 316.35 g/mol, XLogP of -0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-1,4-bis[(2-methylpyrrolidin-1-yl)oxy]butane-2,3-dione is sourced from PubChem (CID 91356468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).