(3S)-1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

C17H18N2O6S — CID 125148210

IUPAC(3S)-1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)c2ccc3c(c2)S(=O)(=O)N(C2CC2)C3=O)C1
InChIInChI=1S/C17H18N2O6S/c1-17(16(22)23)6-7-18(9-17)14(20)10-2-5-12-13(8-10)26(24,25)19(15(12)21)11-3-4-11/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyGVRWKPQWQXDMKL-KRWDZBQOSA-N
MW378.41 g/mol
LogP0.93
Rot. Bonds3

About (3S)-1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 125148210) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is (3S)-1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID125148210
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name(3S)-1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)c2ccc3c(c2)S(=O)(=O)N(C2CC2)C3=O)C1
InChIInChI=1S/C17H18N2O6S/c1-17(16(22)23)6-7-18(9-17)14(20)10-2-5-12-13(8-10)26(24,25)19(15(12)21)11-3-4-11/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyGVRWKPQWQXDMKL-KRWDZBQOSA-N
XLogP0.93
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 125148210) is (3S)-1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(C(=O)c2ccc3c(c2)S(=O)(=O)N(C2CC2)C3=O)C1.
What is the InChIKey of (3S)-1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GVRWKPQWQXDMKL-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-17(16(22)23)6-7-18(9-17)14(20)10-2-5-12-13(8-10)26(24,25)19(15(12)21)11-3-4-11/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (3S)-1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 378.41 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125148210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).