(4R)-3-[2-(4-nitrophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid

C12H12N2O6S — CID 61144709

IUPAC(4R)-3-[2-(4-nitrophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O6S/c15-11(13-7-21-6-10(13)12(16)17)5-20-9-3-1-8(2-4-9)14(18)19/h1-4,10H,5-7H2,(H,16,17)/t10-/m0/s1
InChIKeyAJSFYEUUXIWHLL-JTQLQIEISA-N
MW312.30 g/mol
LogP0.96
Rot. Bonds5

About (4R)-3-[2-(4-nitrophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[2-(4-nitrophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 61144709) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is (4R)-3-[2-(4-nitrophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[2-(4-nitrophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID61144709
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name(4R)-3-[2-(4-nitrophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O6S/c15-11(13-7-21-6-10(13)12(16)17)5-20-9-3-1-8(2-4-9)14(18)19/h1-4,10H,5-7H2,(H,16,17)/t10-/m0/s1
InChIKeyAJSFYEUUXIWHLL-JTQLQIEISA-N
XLogP0.96
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-phenoxyacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 24700572
3-[2-(3,4-dichlorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359414
(2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid
CID 122114872
(4R)-3-[2-(3-propan-2-ylphenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61143315
2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
CID 41293733
3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359228
propyl 3-(2-phenoxyacetyl)-1,3-thiazolidine-4-carboxylate
CID 42744512
3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359588
5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid
CID 4739751
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 62371837
2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
CID 3461803
1-methoxy-3-(4-nitrophenoxy)propan-2-one
CID 107508000

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-(4-nitrophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[2-(4-nitrophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid (CID 61144709) is (4R)-3-[2-(4-nitrophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[2-(4-nitrophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[2-(4-nitrophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CSCN1C(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4R)-3-[2-(4-nitrophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is AJSFYEUUXIWHLL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12N2O6S/c15-11(13-7-21-6-10(13)12(16)17)5-20-9-3-1-8(2-4-9)14(18)19/h1-4,10H,5-7H2,(H,16,17)/t10-/m0/s1.
What are the key properties of (4R)-3-[2-(4-nitrophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[2-(4-nitrophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 312.30 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-(4-nitrophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 61144709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).