3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]cyclobutane-1-carboxylic acid

C12H17NO2S — CID 117043007

IUPAC3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1ccsc1CN(C)C1CC(C(=O)O)C1
InChIInChI=1S/C12H17NO2S/c1-8-3-4-16-11(8)7-13(2)10-5-9(6-10)12(14)15/h3-4,9-10H,5-7H2,1-2H3,(H,14,15)
InChIKeyQRLGSDGIOAPCNM-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.35
Rot. Bonds4

About 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]cyclobutane-1-carboxylic acid

3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 117043007) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]cyclobutane-1-carboxylic acid
PubChem CID117043007
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1ccsc1CN(C)C1CC(C(=O)O)C1
InChIInChI=1S/C12H17NO2S/c1-8-3-4-16-11(8)7-13(2)10-5-9(6-10)12(14)15/h3-4,9-10H,5-7H2,1-2H3,(H,14,15)
InChIKeyQRLGSDGIOAPCNM-UHFFFAOYSA-N
XLogP2.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,4-dimethylphenyl)methyl-methylamino]cyclobutane-1-carboxylic acid
CID 117042949
3-[benzyl(methyl)amino]cyclobutane-1-carboxylic acid
CID 117038263
3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid
CID 117042985
3-[(4-fluorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid
CID 117042951
3-cyclopropyl-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 47127701
2-[(3-methylthiophen-2-yl)methyl]prop-2-enoic acid
CID 116866302
2-amino-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 60718810
1,3-dimethyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 115169307
2-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221563
9-amino-N-methyl-N-[(3-methylthiophen-2-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983816
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-sulfanylpropanamide
CID 115167982
3-hydroxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 115139250

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]cyclobutane-1-carboxylic acid (CID 117043007) is 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]cyclobutane-1-carboxylic acid is Cc1ccsc1CN(C)C1CC(C(=O)O)C1.
What is the InChIKey of 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is QRLGSDGIOAPCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8-3-4-16-11(8)7-13(2)10-5-9(6-10)12(14)15/h3-4,9-10H,5-7H2,1-2H3,(H,14,15).
What are the key properties of 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]cyclobutane-1-carboxylic acid?
3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 239.34 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117043007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).