3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid

C13H19NO3S — CID 63745371

IUPAC3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid
SMILESCN(Cc1cccs1)CC1(C(=O)O)CCCOC1
InChIInChI=1S/C13H19NO3S/c1-14(8-11-4-2-7-18-11)9-13(12(15)16)5-3-6-17-10-13/h2,4,7H,3,5-6,8-10H2,1H3,(H,15,16)
InChIKeyNGEQTNGILFZVLE-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.06
Rot. Bonds5

About 3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid

3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid (PubChem CID 63745371) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid
PubChem CID63745371
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid
SMILESCN(Cc1cccs1)CC1(C(=O)O)CCCOC1
InChIInChI=1S/C13H19NO3S/c1-14(8-11-4-2-7-18-11)9-13(12(15)16)5-3-6-17-10-13/h2,4,7H,3,5-6,8-10H2,1H3,(H,15,16)
InChIKeyNGEQTNGILFZVLE-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid
CID 63745377
3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid
CID 63747090
3-[[benzyl(methyl)amino]methyl]oxolane-3-carboxylic acid
CID 62272842
3-(2-thiophen-2-ylethyl)oxolane-3-carboxylic acid
CID 63774395
2-methyl-N-[[3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxan-3-yl]methyl]propan-2-amine
CID 63740652
3-[[3-(dimethylamino)propyl-methylamino]methyl]oxane-3-carboxylic acid
CID 55243604
3-[[(2-bromophenyl)methyl-methylamino]methyl]oxolane-3-carboxylic acid
CID 62270513
4-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
CID 115440346
1-[[methyl(thiophen-2-ylmethyl)amino]methyl]cyclopentane-1-carbaldehyde
CID 62277733
4-[methyl(thiophen-2-ylmethyl)amino]butan-2-one
CID 60648007
3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid
CID 63745893
1-[[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115434442

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid (CID 63745371) is 3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid is CN(Cc1cccs1)CC1(C(=O)O)CCCOC1.
What is the InChIKey of 3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid?
The InChIKey is NGEQTNGILFZVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-14(8-11-4-2-7-18-11)9-13(12(15)16)5-3-6-17-10-13/h2,4,7H,3,5-6,8-10H2,1H3,(H,15,16).
What are the key properties of 3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid?
3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 63745371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).