disodium;2-(4-pyrrolidin-1-ylbutyl)propanedioate

C11H17NNa2O4 — CID 130290663

IUPACdisodium;2-(4-pyrrolidin-1-ylbutyl)propanedioate
SMILESO=C([O-])C(CCCCN1CCCC1)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C11H19NO4.2Na/c13-10(14)9(11(15)16)5-1-2-6-12-7-3-4-8-12;;/h9H,1-8H2,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyJKYMFPKPVDBWGX-UHFFFAOYSA-L
MW273.24 g/mol
LogP-7.62
Rot. Bonds7

About disodium;2-(4-pyrrolidin-1-ylbutyl)propanedioate

disodium;2-(4-pyrrolidin-1-ylbutyl)propanedioate (PubChem CID 130290663) has the molecular formula C11H17NNa2O4 and a molecular weight of 273.24 g/mol. Its IUPAC name is disodium;2-(4-pyrrolidin-1-ylbutyl)propanedioate.

Molecular Properties

Compound Namedisodium;2-(4-pyrrolidin-1-ylbutyl)propanedioate
PubChem CID130290663
Molecular FormulaC11H17NNa2O4
Molecular Weight273.24 g/mol
Exact Mass273.10
IUPAC Namedisodium;2-(4-pyrrolidin-1-ylbutyl)propanedioate
SMILESO=C([O-])C(CCCCN1CCCC1)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C11H19NO4.2Na/c13-10(14)9(11(15)16)5-1-2-6-12-7-3-4-8-12;;/h9H,1-8H2,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyJKYMFPKPVDBWGX-UHFFFAOYSA-L
XLogP-7.62
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 5-7.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

azane;2-(3-piperidin-1-ylpropyl)butanedioate;platinum(2+)
CID 71543850
potassium;sodium;2-octylpropanedioate
CID 139411906
2-methyl-5-pyrrolidin-1-ylpentanoic acid
CID 104686947
2-amino-5-pyrrolidin-1-ylpentanamide
CID 64990875
azanide;hydroperoxy-oxido-oxophosphanium;molecular hydrogen;platinum(2+);2-(3-pyrrolidin-1-ylpropyl)propanedioic acid
CID 159359328
1,6-dipyrrolidin-1-ylhexane-3,4-dione
CID 3628395
2-amino-5-piperidin-1-ylpentanamide
CID 89453537
5-(azepan-1-yl)-2-methylpentanoic acid
CID 104686956
1-(6-piperidin-1-ylhexyl)piperidine bromide
CID 53351438
11-pyrrolidin-1-ylundecanamide
CID 175975624
diazanium;2-hexadecylpropanedioate
CID 156776490
2-phosphono-3-(4-pyrrolidin-1-ylbutyl)butanedioic acid
CID 19955313

Frequently Asked Questions

What is the IUPAC name of disodium;2-(4-pyrrolidin-1-ylbutyl)propanedioate?
The IUPAC name of disodium;2-(4-pyrrolidin-1-ylbutyl)propanedioate (CID 130290663) is disodium;2-(4-pyrrolidin-1-ylbutyl)propanedioate.
What is the SMILES notation for disodium;2-(4-pyrrolidin-1-ylbutyl)propanedioate?
The canonical SMILES for disodium;2-(4-pyrrolidin-1-ylbutyl)propanedioate is O=C([O-])C(CCCCN1CCCC1)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(4-pyrrolidin-1-ylbutyl)propanedioate?
The InChIKey is JKYMFPKPVDBWGX-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H19NO4.2Na/c13-10(14)9(11(15)16)5-1-2-6-12-7-3-4-8-12;;/h9H,1-8H2,(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of disodium;2-(4-pyrrolidin-1-ylbutyl)propanedioate?
disodium;2-(4-pyrrolidin-1-ylbutyl)propanedioate has a molecular weight of 273.24 g/mol, XLogP of -7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(4-pyrrolidin-1-ylbutyl)propanedioate is sourced from PubChem (CID 130290663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).