(3S)-3-hydroxy-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one

C12H18N2O2 — CID 15046675

IUPAC(3S)-3-hydroxy-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILESO=C1[C@@H](O)CCN1CC#CCN1CCCC1
InChIInChI=1S/C12H18N2O2/c15-11-5-10-14(12(11)16)9-4-3-8-13-6-1-2-7-13/h11,15H,1-2,5-10H2/t11-/m0/s1
InChIKeyRRMABLCKJXMOLL-NSHDSACASA-N
MW222.29 g/mol
LogP-0.32
Rot. Bonds2

About (3S)-3-hydroxy-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one

(3S)-3-hydroxy-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one (PubChem CID 15046675) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
PubChem CID15046675
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(3S)-3-hydroxy-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILESO=C1[C@@H](O)CCN1CC#CCN1CCCC1
InChIInChI=1S/C12H18N2O2/c15-11-5-10-14(12(11)16)9-4-3-8-13-6-1-2-7-13/h11,15H,1-2,5-10H2/t11-/m0/s1
InChIKeyRRMABLCKJXMOLL-NSHDSACASA-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 (3S)-3-hydroxy-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-hydroxy-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one (CID 15046675) is (3S)-3-hydroxy-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-hydroxy-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one is O=C1[C@@H](O)CCN1CC#CCN1CCCC1.
What is the InChIKey of (3S)-3-hydroxy-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The InChIKey is RRMABLCKJXMOLL-NSHDSACASA-N. The full InChI is InChI=1S/C12H18N2O2/c15-11-5-10-14(12(11)16)9-4-3-8-13-6-1-2-7-13/h11,15H,1-2,5-10H2/t11-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
(3S)-3-hydroxy-1-(4-pyrrolidin-1-ylbut-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 (3S)-3-hydroxy-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one is sourced from PubChem (CID 15046675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).