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

C15H19ClNO4S+ — CID 57061666

IUPAC(1S)-1-[4-(5-chlorothiophen-2-yl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(CC(=O)c1ccc(Cl)s1)C(=O)[N@+]1(C(=O)O)CCCC1C
InChIInChI=1S/C15H18ClNO4S/c1-9(8-11(18)12-5-6-13(16)22-12)14(19)17(15(20)21)7-3-4-10(17)2/h5-6,9-10H,3-4,7-8H2,1-2H3/p+1/t9?,10?,17-/m0/s1
InChIKeyVRQQKNSVCVQCBD-MQXQTZMCSA-O
MW344.84 g/mol
LogP3.81
Rot. Bonds4

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

(1S)-1-[4-(5-chlorothiophen-2-yl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57061666) has the molecular formula C15H19ClNO4S+ and a molecular weight of 344.84 g/mol. Its IUPAC name is (1S)-1-[4-(5-chlorothiophen-2-yl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[4-(5-chlorothiophen-2-yl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57061666
Molecular FormulaC15H19ClNO4S+
Molecular Weight344.84 g/mol
Exact Mass344.07
IUPAC Name(1S)-1-[4-(5-chlorothiophen-2-yl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(CC(=O)c1ccc(Cl)s1)C(=O)[N@+]1(C(=O)O)CCCC1C
InChIInChI=1S/C15H18ClNO4S/c1-9(8-11(18)12-5-6-13(16)22-12)14(19)17(15(20)21)7-3-4-10(17)2/h5-6,9-10H,3-4,7-8H2,1-2H3/p+1/t9?,10?,17-/m0/s1
InChIKeyVRQQKNSVCVQCBD-MQXQTZMCSA-O
XLogP3.81
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.81
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 (1S)-1-[4-(5-chlorothiophen-2-yl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S)-1-[4-(5-chlorothiophen-2-yl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57061666) is (1S)-1-[4-(5-chlorothiophen-2-yl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S)-1-[4-(5-chlorothiophen-2-yl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S)-1-[4-(5-chlorothiophen-2-yl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(CC(=O)c1ccc(Cl)s1)C(=O)[N@+]1(C(=O)O)CCCC1C.
What is the InChIKey of (1S)-1-[4-(5-chlorothiophen-2-yl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is VRQQKNSVCVQCBD-MQXQTZMCSA-O. The full InChI is InChI=1S/C15H18ClNO4S/c1-9(8-11(18)12-5-6-13(16)22-12)14(19)17(15(20)21)7-3-4-10(17)2/h5-6,9-10H,3-4,7-8H2,1-2H3/p+1/t9?,10?,17-/m0/s1.
What are the key properties of (1S)-1-[4-(5-chlorothiophen-2-yl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(1S)-1-[4-(5-chlorothiophen-2-yl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 344.84 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(5-chlorothiophen-2-yl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57061666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).