(3-fluorophenyl)methyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate

C19H17FN2O4S — CID 11935084

IUPAC(3-fluorophenyl)methyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1cccc(F)c1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H17FN2O4S/c20-14-6-3-5-13(11-14)12-26-19(23)16-8-4-10-22(16)18-15-7-1-2-9-17(15)27(24,25)21-18/h1-3,5-7,9,11,16H,4,8,10,12H2/t16-/m0/s1
InChIKeyJSDXUFDQYQEPHL-INIZCTEOSA-N
MW388.42 g/mol
LogP2.48
Rot. Bonds3

About (3-fluorophenyl)methyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate

(3-fluorophenyl)methyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate (PubChem CID 11935084) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is (3-fluorophenyl)methyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
PubChem CID11935084
Molecular FormulaC19H17FN2O4S
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Name(3-fluorophenyl)methyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1cccc(F)c1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H17FN2O4S/c20-14-6-3-5-13(11-14)12-26-19(23)16-8-4-10-22(16)18-15-7-1-2-9-17(15)27(24,25)21-18/h1-3,5-7,9,11,16H,4,8,10,12H2/t16-/m0/s1
InChIKeyJSDXUFDQYQEPHL-INIZCTEOSA-N
XLogP2.48
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
The IUPAC name of (3-fluorophenyl)methyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate (CID 11935084) is (3-fluorophenyl)methyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (3-fluorophenyl)methyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for (3-fluorophenyl)methyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate is O=C(OCc1cccc(F)c1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of (3-fluorophenyl)methyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
The InChIKey is JSDXUFDQYQEPHL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c20-14-6-3-5-13(11-14)12-26-19(23)16-8-4-10-22(16)18-15-7-1-2-9-17(15)27(24,25)21-18/h1-3,5-7,9,11,16H,4,8,10,12H2/t16-/m0/s1.
What are the key properties of (3-fluorophenyl)methyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?
(3-fluorophenyl)methyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 11935084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).