(2R)-1-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C14H17ClNO4S+ — CID 57194841

IUPAC(2R)-1-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C14H16ClNO4S/c1-9-3-2-8-16(9,14(19)20)13(18)7-4-10(17)11-5-6-12(15)21-11/h5-6,9H,2-4,7-8H2,1H3/p+1/t9-,16?/m1/s1
InChIKeySXJGMJGEUGMUSR-MGFKIWBESA-O
MW330.81 g/mol
LogP3.57
Rot. Bonds4

About (2R)-1-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57194841) has the molecular formula C14H17ClNO4S+ and a molecular weight of 330.81 g/mol. Its IUPAC name is (2R)-1-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57194841
Molecular FormulaC14H17ClNO4S+
Molecular Weight330.81 g/mol
Exact Mass330.06
IUPAC Name(2R)-1-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C14H16ClNO4S/c1-9-3-2-8-16(9,14(19)20)13(18)7-4-10(17)11-5-6-12(15)21-11/h5-6,9H,2-4,7-8H2,1H3/p+1/t9-,16?/m1/s1
InChIKeySXJGMJGEUGMUSR-MGFKIWBESA-O
XLogP3.57
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57194841) is (2R)-1-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[4-(5-chlorothiophen-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)c1ccc(Cl)s1.
What is the InChIKey of (2R)-1-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is SXJGMJGEUGMUSR-MGFKIWBESA-O. The full InChI is InChI=1S/C14H16ClNO4S/c1-9-3-2-8-16(9,14(19)20)13(18)7-4-10(17)11-5-6-12(15)21-11/h5-6,9H,2-4,7-8H2,1H3/p+1/t9-,16?/m1/s1.
What are the key properties of (2R)-1-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 330.81 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57194841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).