trimethyl-[4-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium

C12H21N2O+ — CID 14964511

IUPACtrimethyl-[4-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium
SMILESC[C@H]1CC(=O)N(CC#CC[N+](C)(C)C)C1
InChIInChI=1S/C12H21N2O/c1-11-9-12(15)13(10-11)7-5-6-8-14(2,3)4/h11H,7-10H2,1-4H3/q+1/t11-/m0/s1
InChIKeyYKOPVRFOUYIBJM-NSHDSACASA-N
MW209.31 g/mol
LogP0.56
Rot. Bonds2

About trimethyl-[4-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium

trimethyl-[4-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium (PubChem CID 14964511) has the molecular formula C12H21N2O+ and a molecular weight of 209.31 g/mol. Its IUPAC name is trimethyl-[4-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium
PubChem CID14964511
Molecular FormulaC12H21N2O+
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Nametrimethyl-[4-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium
SMILESC[C@H]1CC(=O)N(CC#CC[N+](C)(C)C)C1
InChIInChI=1S/C12H21N2O/c1-11-9-12(15)13(10-11)7-5-6-8-14(2,3)4/h11H,7-10H2,1-4H3/q+1/t11-/m0/s1
InChIKeyYKOPVRFOUYIBJM-NSHDSACASA-N
XLogP0.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze trimethyl-[4-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium?
The IUPAC name of trimethyl-[4-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium (CID 14964511) is trimethyl-[4-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium.
What is the SMILES notation for trimethyl-[4-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium?
The canonical SMILES for trimethyl-[4-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium is C[C@H]1CC(=O)N(CC#CC[N+](C)(C)C)C1.
What is the InChIKey of trimethyl-[4-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium?
The InChIKey is YKOPVRFOUYIBJM-NSHDSACASA-N. The full InChI is InChI=1S/C12H21N2O/c1-11-9-12(15)13(10-11)7-5-6-8-14(2,3)4/h11H,7-10H2,1-4H3/q+1/t11-/m0/s1.
What are the key properties of trimethyl-[4-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium?
trimethyl-[4-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium has a molecular weight of 209.31 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]but-2-ynyl]azanium is sourced from PubChem (CID 14964511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).