oxalate;1-(4-pyrrolidin-1-ylbutyl)pyrrolidin-2-one

C14H22N2O5-2 — CID 21126834

IUPACoxalate;1-(4-pyrrolidin-1-ylbutyl)pyrrolidin-2-one
SMILESO=C([O-])C(=O)[O-].O=C1CCCN1CCCCN1CCCC1
InChIInChI=1S/C12H22N2O.C2H2O4/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13;3-1(4)2(5)6/h1-11H2;(H,3,4)(H,5,6)/p-2
InChIKeyIJOFBDNSCCBTCG-UHFFFAOYSA-L
MW298.34 g/mol
LogP-2.03
Rot. Bonds5

About oxalate;1-(4-pyrrolidin-1-ylbutyl)pyrrolidin-2-one

oxalate;1-(4-pyrrolidin-1-ylbutyl)pyrrolidin-2-one (PubChem CID 21126834) has the molecular formula C14H22N2O5-2 and a molecular weight of 298.34 g/mol. Its IUPAC name is oxalate;1-(4-pyrrolidin-1-ylbutyl)pyrrolidin-2-one.

Molecular Properties

Compound Nameoxalate;1-(4-pyrrolidin-1-ylbutyl)pyrrolidin-2-one
PubChem CID21126834
Molecular FormulaC14H22N2O5-2
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Nameoxalate;1-(4-pyrrolidin-1-ylbutyl)pyrrolidin-2-one
SMILESO=C([O-])C(=O)[O-].O=C1CCCN1CCCCN1CCCC1
InChIInChI=1S/C12H22N2O.C2H2O4/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13;3-1(4)2(5)6/h1-11H2;(H,3,4)(H,5,6)/p-2
InChIKeyIJOFBDNSCCBTCG-UHFFFAOYSA-L
XLogP-2.03
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-2.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalate;1-(4-pyrrolidin-1-ylbutyl)pyrrolidin-2-one?
The IUPAC name of oxalate;1-(4-pyrrolidin-1-ylbutyl)pyrrolidin-2-one (CID 21126834) is oxalate;1-(4-pyrrolidin-1-ylbutyl)pyrrolidin-2-one.
What is the SMILES notation for oxalate;1-(4-pyrrolidin-1-ylbutyl)pyrrolidin-2-one?
The canonical SMILES for oxalate;1-(4-pyrrolidin-1-ylbutyl)pyrrolidin-2-one is O=C([O-])C(=O)[O-].O=C1CCCN1CCCCN1CCCC1.
What is the InChIKey of oxalate;1-(4-pyrrolidin-1-ylbutyl)pyrrolidin-2-one?
The InChIKey is IJOFBDNSCCBTCG-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H22N2O.C2H2O4/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13;3-1(4)2(5)6/h1-11H2;(H,3,4)(H,5,6)/p-2.
What are the key properties of oxalate;1-(4-pyrrolidin-1-ylbutyl)pyrrolidin-2-one?
oxalate;1-(4-pyrrolidin-1-ylbutyl)pyrrolidin-2-one has a molecular weight of 298.34 g/mol, XLogP of -2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalate;1-(4-pyrrolidin-1-ylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 21126834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).