methyl 1-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylate

C13H19NO2S — CID 115247320

IUPACmethyl 1-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CNCc2sccc2C)CCC1
InChIInChI=1S/C13H19NO2S/c1-10-4-7-17-11(10)8-14-9-13(5-3-6-13)12(15)16-2/h4,7,14H,3,5-6,8-9H2,1-2H3
InChIKeyUXXXUKAKJNPEIY-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.49
Rot. Bonds5

About methyl 1-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylate

methyl 1-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylate (PubChem CID 115247320) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is methyl 1-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylate
PubChem CID115247320
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namemethyl 1-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CNCc2sccc2C)CCC1
InChIInChI=1S/C13H19NO2S/c1-10-4-7-17-11(10)8-14-9-13(5-3-6-13)12(15)16-2/h4,7,14H,3,5-6,8-9H2,1-2H3
InChIKeyUXXXUKAKJNPEIY-UHFFFAOYSA-N
XLogP2.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

methyl 1-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]cyclopropane-1-carboxylate
CID 115247640
N-[[1-(aminomethyl)cyclobutyl]methyl]-1-(3-methylthiophen-2-yl)methanamine
CID 115449118
4-[[(3-methylthiophen-2-yl)methylamino]methyl]thian-4-ol
CID 115641770
4,4-dimethyl-1-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclohexan-1-ol
CID 65115591
2-[(3-methylthiophen-2-yl)methylamino]-N-propan-2-ylacetamide
CID 43400029
methyl 1-[[(5-methylfuran-2-yl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247585
methyl 1-[[(4-methoxy-3-methylphenyl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247551
methyl 1-[[(5-bromothiophen-2-yl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247559
2-methoxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 4720503
2-(1-hydroxycyclohexyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 111331996
2-(4-methoxyphenoxy)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 32959031
2-[(3-methylthiophen-2-yl)methylamino]acetaldehyde
CID 115223017

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylate (CID 115247320) is methyl 1-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylate is COC(=O)C1(CNCc2sccc2C)CCC1.
What is the InChIKey of methyl 1-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylate?
The InChIKey is UXXXUKAKJNPEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10-4-7-17-11(10)8-14-9-13(5-3-6-13)12(15)16-2/h4,7,14H,3,5-6,8-9H2,1-2H3.
What are the key properties of methyl 1-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylate?
methyl 1-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylate has a molecular weight of 253.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 115247320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).