1-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one

C12H18N2O2 — CID 15046679

IUPAC1-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC#CCN1CCC(O)C1
InChIInChI=1S/C12H18N2O2/c15-11-5-9-13(10-11)6-1-2-7-14-8-3-4-12(14)16/h11,15H,3-10H2
InChIKeySFEDJEMAAZWXLR-UHFFFAOYSA-N
MW222.29 g/mol
LogP-0.32
Rot. Bonds2

About 1-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one

1-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one (PubChem CID 15046679) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one
PubChem CID15046679
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC#CCN1CCC(O)C1
InChIInChI=1S/C12H18N2O2/c15-11-5-9-13(10-11)6-1-2-7-14-8-3-4-12(14)16/h11,15H,3-10H2
InChIKeySFEDJEMAAZWXLR-UHFFFAOYSA-N
XLogP-0.32
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one (CID 15046679) is 1-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one is O=C1CCCN1CC#CCN1CCC(O)C1.
What is the InChIKey of 1-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one?
The InChIKey is SFEDJEMAAZWXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c15-11-5-9-13(10-11)6-1-2-7-14-8-3-4-12(14)16/h11,15H,3-10H2.
What are the key properties of 1-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one?
1-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one has a molecular weight of 222.29 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one is sourced from PubChem (CID 15046679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).