tert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate

C17H23BrN2O2S — CID 59144137

IUPACtert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCSc3cc(Br)ccc32)C1
InChIInChI=1S/C17H23BrN2O2S/c1-17(2,3)22-16(21)19-7-6-13(11-19)20-8-9-23-15-10-12(18)4-5-14(15)20/h4-5,10,13H,6-9,11H2,1-3H3
InChIKeyKHHYEQHRYKISRL-UHFFFAOYSA-N
MW399.35 g/mol
LogP4.37
Rot. Bonds1

About tert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate (PubChem CID 59144137) has the molecular formula C17H23BrN2O2S and a molecular weight of 399.35 g/mol. Its IUPAC name is tert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate
PubChem CID59144137
Molecular FormulaC17H23BrN2O2S
Molecular Weight399.35 g/mol
Exact Mass398.07
IUPAC Nametert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCSc3cc(Br)ccc32)C1
InChIInChI=1S/C17H23BrN2O2S/c1-17(2,3)22-16(21)19-7-6-13(11-19)20-8-9-23-15-10-12(18)4-5-14(15)20/h4-5,10,13H,6-9,11H2,1-3H3
InChIKeyKHHYEQHRYKISRL-UHFFFAOYSA-N
XLogP4.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (11S,16R)-3-bromo-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
CID 21302756
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tert-butyl (3R)-3-(4-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
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tert-butyl (3S)-3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate (CID 59144137) is tert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCSc3cc(Br)ccc32)C1.
What is the InChIKey of tert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate?
The InChIKey is KHHYEQHRYKISRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O2S/c1-17(2,3)22-16(21)19-7-6-13(11-19)20-8-9-23-15-10-12(18)4-5-14(15)20/h4-5,10,13H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate has a molecular weight of 399.35 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59144137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).