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

C14H18NO4S+ — CID 57248106

IUPAC(2R)-2-methyl-1-(4-oxo-4-thiophen-2-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)CCC(=O)c1cccs1
InChIInChI=1S/C14H17NO4S/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
InChIKeyHEXUHYMVNRUGKS-INHVJJQHSA-O
MW296.37 g/mol
LogP2.91
Rot. Bonds4

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

(2R)-2-methyl-1-(4-oxo-4-thiophen-2-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57248106) has the molecular formula C14H18NO4S+ and a molecular weight of 296.37 g/mol. Its IUPAC name is (2R)-2-methyl-1-(4-oxo-4-thiophen-2-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-1-(4-oxo-4-thiophen-2-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57248106
Molecular FormulaC14H18NO4S+
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Name(2R)-2-methyl-1-(4-oxo-4-thiophen-2-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)CCC(=O)c1cccs1
InChIInChI=1S/C14H17NO4S/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
InChIKeyHEXUHYMVNRUGKS-INHVJJQHSA-O
XLogP2.91
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.91
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

(2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57267776
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119487436
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119630856
methyl-bis(3-oxo-3-thiophen-2-ylpropyl)azanium
CID 2064474
1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119409157
(3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682311
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-thiophen-2-ylbutan-1-one
CID 104563857
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119648537
N-methyl-N-[1-(4-oxo-4-thiophen-2-ylbutanoyl)piperidin-4-yl]methanesulfonamide
CID 51126384
N-[2-(aminomethyl)cyclohexyl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride
CID 119609161

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-(4-oxo-4-thiophen-2-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-1-(4-oxo-4-thiophen-2-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57248106) is (2R)-2-methyl-1-(4-oxo-4-thiophen-2-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-1-(4-oxo-4-thiophen-2-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-1-(4-oxo-4-thiophen-2-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)CCC(=O)c1cccs1.
What is the InChIKey of (2R)-2-methyl-1-(4-oxo-4-thiophen-2-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is HEXUHYMVNRUGKS-INHVJJQHSA-O. The full InChI is InChI=1S/C14H17NO4S/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)-2-methyl-1-(4-oxo-4-thiophen-2-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid?
(2R)-2-methyl-1-(4-oxo-4-thiophen-2-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 2.91, 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-thiophen-2-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57248106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).