tert-butyl (3R)-2-[(4-bromophenyl)methyl]-1,1-dioxothiazinane-3-carboxylate

C16H22BrNO4S — CID 11165596

IUPACtert-butyl (3R)-2-[(4-bromophenyl)methyl]-1,1-dioxothiazinane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCS(=O)(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO4S/c1-16(2,3)22-15(19)14-5-4-10-23(20,21)18(14)11-12-6-8-13(17)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m1/s1
InChIKeyGVTREOYAUUUAAE-CQSZACIVSA-N
MW404.33 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl (3R)-2-[(4-bromophenyl)methyl]-1,1-dioxothiazinane-3-carboxylate

tert-butyl (3R)-2-[(4-bromophenyl)methyl]-1,1-dioxothiazinane-3-carboxylate (PubChem CID 11165596) has the molecular formula C16H22BrNO4S and a molecular weight of 404.33 g/mol. Its IUPAC name is tert-butyl (3R)-2-[(4-bromophenyl)methyl]-1,1-dioxothiazinane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-2-[(4-bromophenyl)methyl]-1,1-dioxothiazinane-3-carboxylate
PubChem CID11165596
Molecular FormulaC16H22BrNO4S
Molecular Weight404.33 g/mol
Exact Mass403.05
IUPAC Nametert-butyl (3R)-2-[(4-bromophenyl)methyl]-1,1-dioxothiazinane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCS(=O)(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO4S/c1-16(2,3)22-15(19)14-5-4-10-23(20,21)18(14)11-12-6-8-13(17)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m1/s1
InChIKeyGVTREOYAUUUAAE-CQSZACIVSA-N
XLogP3.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 1,1-dioxo-2-[[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]phenyl]methyl]thiazinane-3-carboxylate
CID 131740125
tert-butyl (3R)-1,1-dioxo-2-[[3-[(4-phenylphenoxy)methyl]phenyl]methyl]-1,2-thiazolidine-3-carboxylate
CID 58293968
tert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate
CID 167976398
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 62028427
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539
tert-butyl (2R)-1-[3-(4-bromophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate
CID 90316307
tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate
CID 71138687
ethyl 1-[(4-bromophenyl)methyl]piperidine-2-carboxylate
CID 2838481
tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173131
tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate
CID 81003519
(2R)-4-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440493

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-2-[(4-bromophenyl)methyl]-1,1-dioxothiazinane-3-carboxylate?
The IUPAC name of tert-butyl (3R)-2-[(4-bromophenyl)methyl]-1,1-dioxothiazinane-3-carboxylate (CID 11165596) is tert-butyl (3R)-2-[(4-bromophenyl)methyl]-1,1-dioxothiazinane-3-carboxylate.
What is the SMILES notation for tert-butyl (3R)-2-[(4-bromophenyl)methyl]-1,1-dioxothiazinane-3-carboxylate?
The canonical SMILES for tert-butyl (3R)-2-[(4-bromophenyl)methyl]-1,1-dioxothiazinane-3-carboxylate is CC(C)(C)OC(=O)[C@H]1CCCS(=O)(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of tert-butyl (3R)-2-[(4-bromophenyl)methyl]-1,1-dioxothiazinane-3-carboxylate?
The InChIKey is GVTREOYAUUUAAE-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22BrNO4S/c1-16(2,3)22-15(19)14-5-4-10-23(20,21)18(14)11-12-6-8-13(17)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-2-[(4-bromophenyl)methyl]-1,1-dioxothiazinane-3-carboxylate?
tert-butyl (3R)-2-[(4-bromophenyl)methyl]-1,1-dioxothiazinane-3-carboxylate has a molecular weight of 404.33 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-2-[(4-bromophenyl)methyl]-1,1-dioxothiazinane-3-carboxylate is sourced from PubChem (CID 11165596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).