methyl 1-(2-methyl-2-thiophen-2-ylpropyl)azetidine-2-carboxylate

C13H19NO2S — CID 112581607

IUPACmethyl 1-(2-methyl-2-thiophen-2-ylpropyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1CC(C)(C)c1cccs1
InChIInChI=1S/C13H19NO2S/c1-13(2,11-5-4-8-17-11)9-14-7-6-10(14)12(15)16-3/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyYBRGNLBDNLUTMQ-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.27
Rot. Bonds4

About methyl 1-(2-methyl-2-thiophen-2-ylpropyl)azetidine-2-carboxylate

methyl 1-(2-methyl-2-thiophen-2-ylpropyl)azetidine-2-carboxylate (PubChem CID 112581607) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is methyl 1-(2-methyl-2-thiophen-2-ylpropyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methyl-2-thiophen-2-ylpropyl)azetidine-2-carboxylate
PubChem CID112581607
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namemethyl 1-(2-methyl-2-thiophen-2-ylpropyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1CC(C)(C)c1cccs1
InChIInChI=1S/C13H19NO2S/c1-13(2,11-5-4-8-17-11)9-14-7-6-10(14)12(15)16-3/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyYBRGNLBDNLUTMQ-UHFFFAOYSA-N
XLogP2.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methyl-2-thiophen-2-ylpropyl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(2-methyl-2-thiophen-2-ylpropyl)azetidine-2-carboxylate (CID 112581607) is methyl 1-(2-methyl-2-thiophen-2-ylpropyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-methyl-2-thiophen-2-ylpropyl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-methyl-2-thiophen-2-ylpropyl)azetidine-2-carboxylate is COC(=O)C1CCN1CC(C)(C)c1cccs1.
What is the InChIKey of methyl 1-(2-methyl-2-thiophen-2-ylpropyl)azetidine-2-carboxylate?
The InChIKey is YBRGNLBDNLUTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-13(2,11-5-4-8-17-11)9-14-7-6-10(14)12(15)16-3/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of methyl 1-(2-methyl-2-thiophen-2-ylpropyl)azetidine-2-carboxylate?
methyl 1-(2-methyl-2-thiophen-2-ylpropyl)azetidine-2-carboxylate has a molecular weight of 253.37 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methyl-2-thiophen-2-ylpropyl)azetidine-2-carboxylate is sourced from PubChem (CID 112581607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).