methyl 1-[1-(5-chlorothiophen-2-yl)ethyl]azetidine-2-carboxylate

C11H14ClNO2S — CID 112581265

IUPACmethyl 1-[1-(5-chlorothiophen-2-yl)ethyl]azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1C(C)c1ccc(Cl)s1
InChIInChI=1S/C11H14ClNO2S/c1-7(9-3-4-10(12)16-9)13-6-5-8(13)11(14)15-2/h3-4,7-8H,5-6H2,1-2H3
InChIKeyWIAGQUYLSDQIKV-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.71
Rot. Bonds3

About methyl 1-[1-(5-chlorothiophen-2-yl)ethyl]azetidine-2-carboxylate

methyl 1-[1-(5-chlorothiophen-2-yl)ethyl]azetidine-2-carboxylate (PubChem CID 112581265) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is methyl 1-[1-(5-chlorothiophen-2-yl)ethyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(5-chlorothiophen-2-yl)ethyl]azetidine-2-carboxylate
PubChem CID112581265
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Namemethyl 1-[1-(5-chlorothiophen-2-yl)ethyl]azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1C(C)c1ccc(Cl)s1
InChIInChI=1S/C11H14ClNO2S/c1-7(9-3-4-10(12)16-9)13-6-5-8(13)11(14)15-2/h3-4,7-8H,5-6H2,1-2H3
InChIKeyWIAGQUYLSDQIKV-UHFFFAOYSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(5-chlorothiophen-2-yl)ethyl]azetidine-2-carboxylate?
The IUPAC name of methyl 1-[1-(5-chlorothiophen-2-yl)ethyl]azetidine-2-carboxylate (CID 112581265) is methyl 1-[1-(5-chlorothiophen-2-yl)ethyl]azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-[1-(5-chlorothiophen-2-yl)ethyl]azetidine-2-carboxylate?
The canonical SMILES for methyl 1-[1-(5-chlorothiophen-2-yl)ethyl]azetidine-2-carboxylate is COC(=O)C1CCN1C(C)c1ccc(Cl)s1.
What is the InChIKey of methyl 1-[1-(5-chlorothiophen-2-yl)ethyl]azetidine-2-carboxylate?
The InChIKey is WIAGQUYLSDQIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c1-7(9-3-4-10(12)16-9)13-6-5-8(13)11(14)15-2/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of methyl 1-[1-(5-chlorothiophen-2-yl)ethyl]azetidine-2-carboxylate?
methyl 1-[1-(5-chlorothiophen-2-yl)ethyl]azetidine-2-carboxylate has a molecular weight of 259.76 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(5-chlorothiophen-2-yl)ethyl]azetidine-2-carboxylate is sourced from PubChem (CID 112581265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).