methyl 1-(1,1-dioxothietan-3-yl)azetidine-2-carboxylate

C8H13NO4S — CID 127014959

IUPACmethyl 1-(1,1-dioxothietan-3-yl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1C1CS(=O)(=O)C1
InChIInChI=1S/C8H13NO4S/c1-13-8(10)7-2-3-9(7)6-4-14(11,12)5-6/h6-7H,2-5H2,1H3
InChIKeyVBHJXZNXNXVQQW-UHFFFAOYSA-N
MW219.26 g/mol
LogP-0.97
Rot. Bonds2

About methyl 1-(1,1-dioxothietan-3-yl)azetidine-2-carboxylate

methyl 1-(1,1-dioxothietan-3-yl)azetidine-2-carboxylate (PubChem CID 127014959) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is methyl 1-(1,1-dioxothietan-3-yl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,1-dioxothietan-3-yl)azetidine-2-carboxylate
PubChem CID127014959
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Namemethyl 1-(1,1-dioxothietan-3-yl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1C1CS(=O)(=O)C1
InChIInChI=1S/C8H13NO4S/c1-13-8(10)7-2-3-9(7)6-4-14(11,12)5-6/h6-7H,2-5H2,1H3
InChIKeyVBHJXZNXNXVQQW-UHFFFAOYSA-N
XLogP-0.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(1,1-dioxothiolan-3-yl)piperidine-2-carboxylate
CID 115279161
methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate
CID 45115998
methyl 1-(3-methylcyclooctyl)azetidine-2-carboxylate
CID 146329427
methyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane
CID 178021629
methyl 1-(2-hydroxycyclohexyl)azetidine-2-carboxylate
CID 112581433
methyl (2R)-1-(4-ethylcyclohexyl)piperidine-2-carboxylate
CID 115537940
methyl 1-methoxyazetidine-2-carboxylate
CID 559283
methyl 1-(7-oxabicyclo[2.2.1]heptan-2-yl)azetidine-2-carboxylate
CID 112581611
methyl (2S)-1-hydroxypyrrolidine-2-carboxylate
CID 11240554
methyl 3-methylsulfonyl-1,1-dioxo-1,3-thiazolidine-4-carboxylate
CID 3613892
methyl 4-(4-methylcyclohexyl)morpholine-3-carboxylate
CID 115882935
methyl 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-4-carboxylate
CID 170423315

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,1-dioxothietan-3-yl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(1,1-dioxothietan-3-yl)azetidine-2-carboxylate (CID 127014959) is methyl 1-(1,1-dioxothietan-3-yl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(1,1-dioxothietan-3-yl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(1,1-dioxothietan-3-yl)azetidine-2-carboxylate is COC(=O)C1CCN1C1CS(=O)(=O)C1.
What is the InChIKey of methyl 1-(1,1-dioxothietan-3-yl)azetidine-2-carboxylate?
The InChIKey is VBHJXZNXNXVQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4S/c1-13-8(10)7-2-3-9(7)6-4-14(11,12)5-6/h6-7H,2-5H2,1H3.
What are the key properties of methyl 1-(1,1-dioxothietan-3-yl)azetidine-2-carboxylate?
methyl 1-(1,1-dioxothietan-3-yl)azetidine-2-carboxylate has a molecular weight of 219.26 g/mol, XLogP of -0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,1-dioxothietan-3-yl)azetidine-2-carboxylate is sourced from PubChem (CID 127014959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).