oxalate;1-[(2R)-5-pyrrolidin-1-ylpent-3-yn-2-yl]pyrrolidin-2-one

C15H20N2O5-2 — CID 21154029

IUPACoxalate;1-[(2R)-5-pyrrolidin-1-ylpent-3-yn-2-yl]pyrrolidin-2-one
SMILESC[C@H](C#CCN1CCCC1)N1CCCC1=O.O=C([O-])C(=O)[O-]
InChIInChI=1S/C13H20N2O.C2H2O4/c1-12(15-11-5-7-13(15)16)6-4-10-14-8-2-3-9-14;3-1(4)2(5)6/h12H,2-3,5,7-11H2,1H3;(H,3,4)(H,5,6)/p-2/t12-;/m1./s1
InChIKeyZJNZTRYMUOTSLG-UTONKHPSSA-L
MW308.33 g/mol
LogP-2.42
Rot. Bonds2

About oxalate;1-[(2R)-5-pyrrolidin-1-ylpent-3-yn-2-yl]pyrrolidin-2-one

oxalate;1-[(2R)-5-pyrrolidin-1-ylpent-3-yn-2-yl]pyrrolidin-2-one (PubChem CID 21154029) has the molecular formula C15H20N2O5-2 and a molecular weight of 308.33 g/mol. Its IUPAC name is oxalate;1-[(2R)-5-pyrrolidin-1-ylpent-3-yn-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Nameoxalate;1-[(2R)-5-pyrrolidin-1-ylpent-3-yn-2-yl]pyrrolidin-2-one
PubChem CID21154029
Molecular FormulaC15H20N2O5-2
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Nameoxalate;1-[(2R)-5-pyrrolidin-1-ylpent-3-yn-2-yl]pyrrolidin-2-one
SMILESC[C@H](C#CCN1CCCC1)N1CCCC1=O.O=C([O-])C(=O)[O-]
InChIInChI=1S/C13H20N2O.C2H2O4/c1-12(15-11-5-7-13(15)16)6-4-10-14-8-2-3-9-14;3-1(4)2(5)6/h12H,2-3,5,7-11H2,1H3;(H,3,4)(H,5,6)/p-2/t12-;/m1./s1
InChIKeyZJNZTRYMUOTSLG-UTONKHPSSA-L
XLogP-2.42
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 5-2.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalate;1-[(2R)-5-pyrrolidin-1-ylpent-3-yn-2-yl]pyrrolidin-2-one?
The IUPAC name of oxalate;1-[(2R)-5-pyrrolidin-1-ylpent-3-yn-2-yl]pyrrolidin-2-one (CID 21154029) is oxalate;1-[(2R)-5-pyrrolidin-1-ylpent-3-yn-2-yl]pyrrolidin-2-one.
What is the SMILES notation for oxalate;1-[(2R)-5-pyrrolidin-1-ylpent-3-yn-2-yl]pyrrolidin-2-one?
The canonical SMILES for oxalate;1-[(2R)-5-pyrrolidin-1-ylpent-3-yn-2-yl]pyrrolidin-2-one is C[C@H](C#CCN1CCCC1)N1CCCC1=O.O=C([O-])C(=O)[O-].
What is the InChIKey of oxalate;1-[(2R)-5-pyrrolidin-1-ylpent-3-yn-2-yl]pyrrolidin-2-one?
The InChIKey is ZJNZTRYMUOTSLG-UTONKHPSSA-L. The full InChI is InChI=1S/C13H20N2O.C2H2O4/c1-12(15-11-5-7-13(15)16)6-4-10-14-8-2-3-9-14;3-1(4)2(5)6/h12H,2-3,5,7-11H2,1H3;(H,3,4)(H,5,6)/p-2/t12-;/m1./s1.
What are the key properties of oxalate;1-[(2R)-5-pyrrolidin-1-ylpent-3-yn-2-yl]pyrrolidin-2-one?
oxalate;1-[(2R)-5-pyrrolidin-1-ylpent-3-yn-2-yl]pyrrolidin-2-one has a molecular weight of 308.33 g/mol, XLogP of -2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalate;1-[(2R)-5-pyrrolidin-1-ylpent-3-yn-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 21154029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).