(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid

C15H16N2O4S — CID 125134556

IUPAC(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)CN2C(=O)CSc3ccccc32)C1
InChIInChI=1S/C15H16N2O4S/c18-13(16-6-5-10(7-16)15(20)21)8-17-11-3-1-2-4-12(11)22-9-14(17)19/h1-4,10H,5-9H2,(H,20,21)/t10-/m1/s1
InChIKeyHTTOJKWGWGXVAS-SNVBAGLBSA-N
MW320.37 g/mol
LogP1.06
Rot. Bonds3

About (3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid

(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 125134556) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is (3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID125134556
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)CN2C(=O)CSc3ccccc32)C1
InChIInChI=1S/C15H16N2O4S/c18-13(16-6-5-10(7-16)15(20)21)8-17-11-3-1-2-4-12(11)22-9-14(17)19/h1-4,10H,5-9H2,(H,20,21)/t10-/m1/s1
InChIKeyHTTOJKWGWGXVAS-SNVBAGLBSA-N
XLogP1.06
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119137272
4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 95590167
4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 120814461
4-[2-[4-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 29210196
4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride
CID 119395454
1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119355124
4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
CID 17481239
4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 119466724
(3S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]piperidine-3-carboxylic acid
CID 99639011
4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 18157500
4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 95334203
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4692271

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 125134556) is (3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN(C(=O)CN2C(=O)CSc3ccccc32)C1.
What is the InChIKey of (3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HTTOJKWGWGXVAS-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16N2O4S/c18-13(16-6-5-10(7-16)15(20)21)8-17-11-3-1-2-4-12(11)22-9-14(17)19/h1-4,10H,5-9H2,(H,20,21)/t10-/m1/s1.
What are the key properties of (3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 320.37 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125134556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).