(2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C14H18NO5+ — CID 57267776

IUPAC(2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)CCC(=O)c1ccco1
InChIInChI=1S/C14H17NO5/c1-10-4-2-8-15(10,14(18)19)13(17)7-6-11(16)12-5-3-9-20-12/h3,5,9-10H,2,4,6-8H2,1H3/p+1/t10-,15?/m1/s1
InChIKeyXQWGWEWWRIFABP-INHVJJQHSA-O
MW280.30 g/mol
LogP2.45
Rot. Bonds4

About (2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57267776) has the molecular formula C14H18NO5+ and a molecular weight of 280.30 g/mol. Its IUPAC name is (2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57267776
Molecular FormulaC14H18NO5+
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name(2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)CCC(=O)c1ccco1
InChIInChI=1S/C14H17NO5/c1-10-4-2-8-15(10,14(18)19)13(17)7-6-11(16)12-5-3-9-20-12/h3,5,9-10H,2,4,6-8H2,1H3/p+1/t10-,15?/m1/s1
InChIKeyXQWGWEWWRIFABP-INHVJJQHSA-O
XLogP2.45
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-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

Related Compounds

N-cyclopentyl-4-(furan-2-yl)-4-oxobutanamide
CID 110389813
(2R)-2-methyl-1-(5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
CID 69061791
(2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide
CID 91807346
6-(furan-2-yl)-6-oxohexanoic acid
CID 96622261
4-bromo-1-(furan-2-yl)butan-1-one
CID 3503830
1-(furan-2-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 170859218
2-(cyclohexylmethyl)-4-(furan-2-yl)-4-oxobutanoic acid
CID 19378608
1-(furan-2-yl)-2-[methyl-(2-methylcyclohexyl)amino]ethanone
CID 55005039
N-benzyl-4-(furan-2-yl)-N-methyl-4-oxobutanamide
CID 110389834
1-cyclopropyl-3-(furan-2-yl)propane-1,3-dione
CID 43138918
1-(furan-2-yl)undecan-1-one
CID 15721327
4-ethoxy-1-(furan-2-yl)butan-1-one
CID 105099293

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57267776) is (2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)CCC(=O)c1ccco1.
What is the InChIKey of (2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is XQWGWEWWRIFABP-INHVJJQHSA-O. The full InChI is InChI=1S/C14H17NO5/c1-10-4-2-8-15(10,14(18)19)13(17)7-6-11(16)12-5-3-9-20-12/h3,5,9-10H,2,4,6-8H2,1H3/p+1/t10-,15?/m1/s1.
What are the key properties of (2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 280.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57267776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).