tert-butyl 4-methylsulfonyloxazetidine-2-carboxylate

C8H15NO5S — CID 169102171

IUPACtert-butyl 4-methylsulfonyloxazetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(C)(=O)=O)O1
InChIInChI=1S/C8H15NO5S/c1-8(2,3)13-7(10)9-5-6(14-9)15(4,11)12/h6H,5H2,1-4H3
InChIKeyQFXGOUQPFFDWIF-UHFFFAOYSA-N
MW237.28 g/mol
LogP0.54
Rot. Bonds1

About tert-butyl 4-methylsulfonyloxazetidine-2-carboxylate

tert-butyl 4-methylsulfonyloxazetidine-2-carboxylate (PubChem CID 169102171) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is tert-butyl 4-methylsulfonyloxazetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methylsulfonyloxazetidine-2-carboxylate
PubChem CID169102171
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Nametert-butyl 4-methylsulfonyloxazetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(C)(=O)=O)O1
InChIInChI=1S/C8H15NO5S/c1-8(2,3)13-7(10)9-5-6(14-9)15(4,11)12/h6H,5H2,1-4H3
InChIKeyQFXGOUQPFFDWIF-UHFFFAOYSA-N
XLogP0.54
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 87264596
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ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
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tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
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tert-butyl 4,5-dihydroxydiazinane-1-carboxylate
CID 154791303
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
tert-butyl (2S)-2-acetylaziridine-1-carboxylate
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tert-butyl 6-diethoxyphosphoryl-3,6-dihydrooxazine-2-carboxylate
CID 46913929
tert-butyl 2-methylsulfonylpiperidine-1-carboxylate
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tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
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(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylsulfonyloxazetidine-2-carboxylate?
The IUPAC name of tert-butyl 4-methylsulfonyloxazetidine-2-carboxylate (CID 169102171) is tert-butyl 4-methylsulfonyloxazetidine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-methylsulfonyloxazetidine-2-carboxylate?
The canonical SMILES for tert-butyl 4-methylsulfonyloxazetidine-2-carboxylate is CC(C)(C)OC(=O)N1CC(S(C)(=O)=O)O1.
What is the InChIKey of tert-butyl 4-methylsulfonyloxazetidine-2-carboxylate?
The InChIKey is QFXGOUQPFFDWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5S/c1-8(2,3)13-7(10)9-5-6(14-9)15(4,11)12/h6H,5H2,1-4H3.
What are the key properties of tert-butyl 4-methylsulfonyloxazetidine-2-carboxylate?
tert-butyl 4-methylsulfonyloxazetidine-2-carboxylate has a molecular weight of 237.28 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylsulfonyloxazetidine-2-carboxylate is sourced from PubChem (CID 169102171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).