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

C13H20N2O — CID 14964495

IUPAC(3S)-3-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILESC[C@H]1CCN(CC#CCN2CCCC2)C1=O
InChIInChI=1S/C13H20N2O/c1-12-6-11-15(13(12)16)10-5-4-9-14-7-2-3-8-14/h12H,2-3,6-11H2,1H3/t12-/m0/s1
InChIKeyRBHAGHKWJLVUQN-LBPRGKRZSA-N
MW220.32 g/mol
LogP0.95
Rot. Bonds2

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

(3S)-3-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one (PubChem CID 14964495) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is (3S)-3-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
PubChem CID14964495
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name(3S)-3-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILESC[C@H]1CCN(CC#CCN2CCCC2)C1=O
InChIInChI=1S/C13H20N2O/c1-12-6-11-15(13(12)16)10-5-4-9-14-7-2-3-8-14/h12H,2-3,6-11H2,1H3/t12-/m0/s1
InChIKeyRBHAGHKWJLVUQN-LBPRGKRZSA-N
XLogP0.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one (CID 14964495) is (3S)-3-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one is C[C@H]1CCN(CC#CCN2CCCC2)C1=O.
What is the InChIKey of (3S)-3-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The InChIKey is RBHAGHKWJLVUQN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O/c1-12-6-11-15(13(12)16)10-5-4-9-14-7-2-3-8-14/h12H,2-3,6-11H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
(3S)-3-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one has a molecular weight of 220.32 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one is sourced from PubChem (CID 14964495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).