(2R)-2-methyl-1-(4-oxo-4-pyridin-3-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid

C15H19N2O4+ — CID 56995579

IUPAC(2R)-2-methyl-1-(4-oxo-4-pyridin-3-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)CCC(=O)c1cccnc1
InChIInChI=1S/C15H18N2O4/c1-11-4-3-9-17(11,15(20)21)14(19)7-6-13(18)12-5-2-8-16-10-12/h2,5,8,10-11H,3-4,6-7,9H2,1H3/p+1/t11-,17?/m1/s1
InChIKeyAZTOXXJDJKFAAW-VCQTYVLVSA-O
MW291.33 g/mol
LogP2.25
Rot. Bonds4

About (2R)-2-methyl-1-(4-oxo-4-pyridin-3-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid

(2R)-2-methyl-1-(4-oxo-4-pyridin-3-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 56995579) has the molecular formula C15H19N2O4+ and a molecular weight of 291.33 g/mol. Its IUPAC name is (2R)-2-methyl-1-(4-oxo-4-pyridin-3-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-1-(4-oxo-4-pyridin-3-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID56995579
Molecular FormulaC15H19N2O4+
Molecular Weight291.33 g/mol
Exact Mass291.13
IUPAC Name(2R)-2-methyl-1-(4-oxo-4-pyridin-3-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)CCC(=O)c1cccnc1
InChIInChI=1S/C15H18N2O4/c1-11-4-3-9-17(11,15(20)21)14(19)7-6-13(18)12-5-2-8-16-10-12/h2,5,8,10-11H,3-4,6-7,9H2,1H3/p+1/t11-,17?/m1/s1
InChIKeyAZTOXXJDJKFAAW-VCQTYVLVSA-O
XLogP2.25
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate
CID 57163498
1-pyridin-3-ylpentan-1-one
CID 12648543
1-(2-methylmorpholin-4-yl)-4-pyridin-3-ylbutane-1,4-dione
CID 110631390
1-[3-(hydroxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutane-1,4-dione
CID 110633263
(2R)-2-methyl-1-(5-oxo-5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
CID 69062645
methyl 4-oxo-4-pyridin-3-ylbutanoate
CID 15913004
2-cycloheptyl-1-pyridin-3-ylethanone
CID 114963158
1-pyridin-3-ylundecan-1-one
CID 19756112
3-(1-methylpyrazol-4-yl)-1-pyridin-3-ylpropan-1-one
CID 103007248
N-sulfanylidenepyridine-3-carboxamide
CID 23289350
N'-(4-oxo-4-phenylbutanoyl)pyridine-3-carbohydrazide
CID 35152458
5-ethoxy-1-pyridin-3-ylpentan-1-one
CID 121009142

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-(4-oxo-4-pyridin-3-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-1-(4-oxo-4-pyridin-3-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid (CID 56995579) is (2R)-2-methyl-1-(4-oxo-4-pyridin-3-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-1-(4-oxo-4-pyridin-3-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-1-(4-oxo-4-pyridin-3-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)CCC(=O)c1cccnc1.
What is the InChIKey of (2R)-2-methyl-1-(4-oxo-4-pyridin-3-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is AZTOXXJDJKFAAW-VCQTYVLVSA-O. The full InChI is InChI=1S/C15H18N2O4/c1-11-4-3-9-17(11,15(20)21)14(19)7-6-13(18)12-5-2-8-16-10-12/h2,5,8,10-11H,3-4,6-7,9H2,1H3/p+1/t11-,17?/m1/s1.
What are the key properties of (2R)-2-methyl-1-(4-oxo-4-pyridin-3-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid?
(2R)-2-methyl-1-(4-oxo-4-pyridin-3-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-(4-oxo-4-pyridin-3-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 56995579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).