3-amino-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic acid

C12H12N4O4S — CID 107325280

IUPAC3-amino-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(c2ccc3scnc3c2[N+](=O)[O-])C1
InChIInChI=1S/C12H12N4O4S/c13-12(11(17)18)3-4-15(5-12)7-1-2-8-9(14-6-21-8)10(7)16(19)20/h1-2,6H,3-5,13H2,(H,17,18)
InChIKeyVHESGQQZBWRAEN-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.20
Rot. Bonds3

About 3-amino-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic acid

3-amino-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 107325280) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 3-amino-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic acid
PubChem CID107325280
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name3-amino-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(c2ccc3scnc3c2[N+](=O)[O-])C1
InChIInChI=1S/C12H12N4O4S/c13-12(11(17)18)3-4-15(5-12)7-1-2-8-9(14-6-21-8)10(7)16(19)20/h1-2,6H,3-5,13H2,(H,17,18)
InChIKeyVHESGQQZBWRAEN-UHFFFAOYSA-N
XLogP1.20
TPSA122.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N,4-dimethyl-1-(4-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine
CID 115305704
2-[1-(4-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]propanoic acid
CID 116681905
3-amino-1-(5-nitropyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 107325477
3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117011884
3-amino-1-(7-bromo-1,5-naphthyridin-4-yl)pyrrolidine-3-carboxylic acid
CID 107325271
3-amino-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 117011902
3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 107325385
3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 107325469
3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid
CID 117011872
3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 107325093
3-amino-1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107325463
3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 107325343

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic acid (CID 107325280) is 3-amino-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(c2ccc3scnc3c2[N+](=O)[O-])C1.
What is the InChIKey of 3-amino-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is VHESGQQZBWRAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c13-12(11(17)18)3-4-15(5-12)7-1-2-8-9(14-6-21-8)10(7)16(19)20/h1-2,6H,3-5,13H2,(H,17,18).
What are the key properties of 3-amino-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic acid?
3-amino-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 308.32 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107325280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).