(2S)-3-cyclohexyl-1-(3,3-dimethyl-2-oxopentanoyl)-1-propylpyrrolidin-1-ium-2-carboxylic acid

C21H36NO4+ — CID 57151260

IUPAC(2S)-3-cyclohexyl-1-(3,3-dimethyl-2-oxopentanoyl)-1-propylpyrrolidin-1-ium-2-carboxylic acid
SMILESCCC[N+]1(C(=O)C(=O)C(C)(C)CC)CCC(C2CCCCC2)[C@H]1C(=O)O
InChIInChI=1S/C21H35NO4/c1-5-13-22(19(24)18(23)21(3,4)6-2)14-12-16(17(22)20(25)26)15-10-8-7-9-11-15/h15-17H,5-14H2,1-4H3/p+1/t16?,17-,22?/m0/s1
InChIKeyOQBVLGGJCRANDK-JQHMZKTJSA-O
MW366.52 g/mol
LogP3.80
Rot. Bonds7

About (2S)-3-cyclohexyl-1-(3,3-dimethyl-2-oxopentanoyl)-1-propylpyrrolidin-1-ium-2-carboxylic acid

(2S)-3-cyclohexyl-1-(3,3-dimethyl-2-oxopentanoyl)-1-propylpyrrolidin-1-ium-2-carboxylic acid (PubChem CID 57151260) has the molecular formula C21H36NO4+ and a molecular weight of 366.52 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-1-(3,3-dimethyl-2-oxopentanoyl)-1-propylpyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-1-(3,3-dimethyl-2-oxopentanoyl)-1-propylpyrrolidin-1-ium-2-carboxylic acid
PubChem CID57151260
Molecular FormulaC21H36NO4+
Molecular Weight366.52 g/mol
Exact Mass366.26
IUPAC Name(2S)-3-cyclohexyl-1-(3,3-dimethyl-2-oxopentanoyl)-1-propylpyrrolidin-1-ium-2-carboxylic acid
SMILESCCC[N+]1(C(=O)C(=O)C(C)(C)CC)CCC(C2CCCCC2)[C@H]1C(=O)O
InChIInChI=1S/C21H35NO4/c1-5-13-22(19(24)18(23)21(3,4)6-2)14-12-16(17(22)20(25)26)15-10-8-7-9-11-15/h15-17H,5-14H2,1-4H3/p+1/t16?,17-,22?/m0/s1
InChIKeyOQBVLGGJCRANDK-JQHMZKTJSA-O
XLogP3.80
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-1-(3,3-dimethyl-2-oxopentanoyl)-1-propylpyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (2S)-3-cyclohexyl-1-(3,3-dimethyl-2-oxopentanoyl)-1-propylpyrrolidin-1-ium-2-carboxylic acid (CID 57151260) is (2S)-3-cyclohexyl-1-(3,3-dimethyl-2-oxopentanoyl)-1-propylpyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (2S)-3-cyclohexyl-1-(3,3-dimethyl-2-oxopentanoyl)-1-propylpyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (2S)-3-cyclohexyl-1-(3,3-dimethyl-2-oxopentanoyl)-1-propylpyrrolidin-1-ium-2-carboxylic acid is CCC[N+]1(C(=O)C(=O)C(C)(C)CC)CCC(C2CCCCC2)[C@H]1C(=O)O.
What is the InChIKey of (2S)-3-cyclohexyl-1-(3,3-dimethyl-2-oxopentanoyl)-1-propylpyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is OQBVLGGJCRANDK-JQHMZKTJSA-O. The full InChI is InChI=1S/C21H35NO4/c1-5-13-22(19(24)18(23)21(3,4)6-2)14-12-16(17(22)20(25)26)15-10-8-7-9-11-15/h15-17H,5-14H2,1-4H3/p+1/t16?,17-,22?/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-1-(3,3-dimethyl-2-oxopentanoyl)-1-propylpyrrolidin-1-ium-2-carboxylic acid?
(2S)-3-cyclohexyl-1-(3,3-dimethyl-2-oxopentanoyl)-1-propylpyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 366.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-1-(3,3-dimethyl-2-oxopentanoyl)-1-propylpyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 57151260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).