(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-1-propyl-3-pyridin-3-ylpyrrolidin-1-ium-2-carboxylic acid

C20H29N2O4+ — CID 20638937

IUPAC(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-1-propyl-3-pyridin-3-ylpyrrolidin-1-ium-2-carboxylic acid
SMILESCCC[N+]1(C(=O)C(=O)C(C)(C)CC)CCC(c2cccnc2)[C@H]1C(=O)O
InChIInChI=1S/C20H28N2O4/c1-5-11-22(18(24)17(23)20(3,4)6-2)12-9-15(16(22)19(25)26)14-8-7-10-21-13-14/h7-8,10,13,15-16H,5-6,9,11-12H2,1-4H3/p+1/t15?,16-,22?/m0/s1
InChIKeyWYCWIKMGKNXGLK-BXFSZVDSSA-O
MW361.46 g/mol
LogP2.78
Rot. Bonds7

About (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-1-propyl-3-pyridin-3-ylpyrrolidin-1-ium-2-carboxylic acid

(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-1-propyl-3-pyridin-3-ylpyrrolidin-1-ium-2-carboxylic acid (PubChem CID 20638937) has the molecular formula C20H29N2O4+ and a molecular weight of 361.46 g/mol. Its IUPAC name is (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-1-propyl-3-pyridin-3-ylpyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-1-propyl-3-pyridin-3-ylpyrrolidin-1-ium-2-carboxylic acid
PubChem CID20638937
Molecular FormulaC20H29N2O4+
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Name(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-1-propyl-3-pyridin-3-ylpyrrolidin-1-ium-2-carboxylic acid
SMILESCCC[N+]1(C(=O)C(=O)C(C)(C)CC)CCC(c2cccnc2)[C@H]1C(=O)O
InChIInChI=1S/C20H28N2O4/c1-5-11-22(18(24)17(23)20(3,4)6-2)12-9-15(16(22)19(25)26)14-8-7-10-21-13-14/h7-8,10,13,15-16H,5-6,9,11-12H2,1-4H3/p+1/t15?,16-,22?/m0/s1
InChIKeyWYCWIKMGKNXGLK-BXFSZVDSSA-O
XLogP2.78
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-1-propyl-3-pyridin-3-ylpyrrolidin-1-ium-2-carboxylic acid 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 (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-1-propyl-3-pyridin-3-ylpyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-1-propyl-3-pyridin-3-ylpyrrolidin-1-ium-2-carboxylic acid (CID 20638937) is (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-1-propyl-3-pyridin-3-ylpyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-1-propyl-3-pyridin-3-ylpyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-1-propyl-3-pyridin-3-ylpyrrolidin-1-ium-2-carboxylic acid is CCC[N+]1(C(=O)C(=O)C(C)(C)CC)CCC(c2cccnc2)[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-1-propyl-3-pyridin-3-ylpyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is WYCWIKMGKNXGLK-BXFSZVDSSA-O. The full InChI is InChI=1S/C20H28N2O4/c1-5-11-22(18(24)17(23)20(3,4)6-2)12-9-15(16(22)19(25)26)14-8-7-10-21-13-14/h7-8,10,13,15-16H,5-6,9,11-12H2,1-4H3/p+1/t15?,16-,22?/m0/s1.
What are the key properties of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-1-propyl-3-pyridin-3-ylpyrrolidin-1-ium-2-carboxylic acid?
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-1-propyl-3-pyridin-3-ylpyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 361.46 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-1-propyl-3-pyridin-3-ylpyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 20638937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).