4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid

C13H19NO3S — CID 66237650

IUPAC4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCCc1ccc(CN(C)C2COCC2C(=O)O)s1
InChIInChI=1S/C13H19NO3S/c1-3-9-4-5-10(18-9)6-14(2)12-8-17-7-11(12)13(15)16/h4-5,11-12H,3,6-8H2,1-2H3,(H,15,16)
InChIKeyMQSVAJGEPLCHCL-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.84
Rot. Bonds5

About 4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid

4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 66237650) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
PubChem CID66237650
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCCc1ccc(CN(C)C2COCC2C(=O)O)s1
InChIInChI=1S/C13H19NO3S/c1-3-9-4-5-10(18-9)6-14(2)12-8-17-7-11(12)13(15)16/h4-5,11-12H,3,6-8H2,1-2H3,(H,15,16)
InChIKeyMQSVAJGEPLCHCL-UHFFFAOYSA-N
XLogP1.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66238008
4-[methyl(1,3-thiazol-5-ylmethyl)amino]oxolane-3-carboxylic acid
CID 112641436
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236018
4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237808
4-[(4-cyclopropylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 79977911
4-[(2-chlorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237823
2-[(5-bromothiophen-2-yl)methyl-methylamino]cyclopropane-1-carboxylic acid
CID 117042686
2-[(5-chlorothiophen-2-yl)methyl-methylamino]cyclopropane-1-carboxylic acid
CID 117042685
4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66266113
4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66235385
4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolane-3-carboxylic acid
CID 66266684
4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66265714

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid (CID 66237650) is 4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid is CCc1ccc(CN(C)C2COCC2C(=O)O)s1.
What is the InChIKey of 4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is MQSVAJGEPLCHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-9-4-5-10(18-9)6-14(2)12-8-17-7-11(12)13(15)16/h4-5,11-12H,3,6-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid?
4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66237650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).