tert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate

C14H19NO3S — CID 153378685

IUPACtert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1SOC[C@H]1Cc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-14(2,3)18-13(16)15-12(10-17-19-15)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m1/s1
InChIKeyGUTQGGCZZVNZKB-GFCCVEGCSA-N
MW281.38 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate

tert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate (PubChem CID 153378685) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is tert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate
PubChem CID153378685
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Nametert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1SOC[C@H]1Cc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-14(2,3)18-13(16)15-12(10-17-19-15)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m1/s1
InChIKeyGUTQGGCZZVNZKB-GFCCVEGCSA-N
XLogP3.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 143159528
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
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tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
CID 59614349
tert-butyl (5S)-3-oxo-5-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 67373012
tert-butyl 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 175410908
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
4-(phenylmethoxymethyl)oxathiazolidine-3-carboxylic acid
CID 135371846
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 57120841

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate (CID 153378685) is tert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1SOC[C@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate?
The InChIKey is GUTQGGCZZVNZKB-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-14(2,3)18-13(16)15-12(10-17-19-15)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate?
tert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate is sourced from PubChem (CID 153378685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).