2-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylacetic acid

C15H17NO4S — CID 27404835

IUPAC2-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylacetic acid
SMILESCc1cc(C)c(N2C(=O)C[C@@H](SCC(=O)O)C2=O)c(C)c1
InChIInChI=1S/C15H17NO4S/c1-8-4-9(2)14(10(3)5-8)16-12(17)6-11(15(16)20)21-7-13(18)19/h4-5,11H,6-7H2,1-3H3,(H,18,19)/t11-/m1/s1
InChIKeyDCPRKYDLDPPZKO-LLVKDONJSA-N
MW307.37 g/mol
LogP2.06
Rot. Bonds4

About 2-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylacetic acid

2-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylacetic acid (PubChem CID 27404835) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylacetic acid
PubChem CID27404835
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name2-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylacetic acid
SMILESCc1cc(C)c(N2C(=O)C[C@@H](SCC(=O)O)C2=O)c(C)c1
InChIInChI=1S/C15H17NO4S/c1-8-4-9(2)14(10(3)5-8)16-12(17)6-11(15(16)20)21-7-13(18)19/h4-5,11H,6-7H2,1-3H3,(H,18,19)/t11-/m1/s1
InChIKeyDCPRKYDLDPPZKO-LLVKDONJSA-N
XLogP2.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylacetic acid?
The IUPAC name of 2-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylacetic acid (CID 27404835) is 2-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylacetic acid?
The canonical SMILES for 2-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylacetic acid is Cc1cc(C)c(N2C(=O)C[C@@H](SCC(=O)O)C2=O)c(C)c1.
What is the InChIKey of 2-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylacetic acid?
The InChIKey is DCPRKYDLDPPZKO-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-8-4-9(2)14(10(3)5-8)16-12(17)6-11(15(16)20)21-7-13(18)19/h4-5,11H,6-7H2,1-3H3,(H,18,19)/t11-/m1/s1.
What are the key properties of 2-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylacetic acid?
2-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylacetic acid has a molecular weight of 307.37 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylacetic acid is sourced from PubChem (CID 27404835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).