3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

C20H29N2O5+ — CID 142038688

IUPAC3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1ccc[n+](O)c1
InChIInChI=1S/C20H29N2O5/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)27-13-7-9-15-8-5-11-21(26)14-15/h5,8,11,14,16,26H,4,6-7,9-10,12-13H2,1-3H3/q+1
InChIKeyXXJGLSYYKVIZNR-UHFFFAOYSA-N
MW377.46 g/mol
LogP1.68
Rot. Bonds8

About 3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (PubChem CID 142038688) has the molecular formula C20H29N2O5+ and a molecular weight of 377.46 g/mol. Its IUPAC name is 3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
PubChem CID142038688
Molecular FormulaC20H29N2O5+
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC Name3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1ccc[n+](O)c1
InChIInChI=1S/C20H29N2O5/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)27-13-7-9-15-8-5-11-21(26)14-15/h5,8,11,14,16,26H,4,6-7,9-10,12-13H2,1-3H3/q+1
InChIKeyXXJGLSYYKVIZNR-UHFFFAOYSA-N
XLogP1.68
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

carbonic acid;3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 67445521
O-(4-phenylbutyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57242116
1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 21027760
3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate
CID 163689088
O-[3-(3-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57135117
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 58648551
propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 86586326
3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate
CID 142189672
3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione
CID 58648553
O-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 10137244
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide
CID 10937920
nonyl 1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 91695582

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (CID 142038688) is 3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1ccc[n+](O)c1.
What is the InChIKey of 3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The InChIKey is XXJGLSYYKVIZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N2O5/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)27-13-7-9-15-8-5-11-21(26)14-15/h5,8,11,14,16,26H,4,6-7,9-10,12-13H2,1-3H3/q+1.
What are the key properties of 3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate has a molecular weight of 377.46 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 142038688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).