3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid

C12H17NO3S — CID 98566283

IUPAC3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccsc2C(=O)O)C[C@H](C)O1
InChIInChI=1S/C12H17NO3S/c1-8-5-13(6-9(2)16-8)7-10-3-4-17-11(10)12(14)15/h3-4,8-9H,5-7H2,1-2H3,(H,14,15)/t8-,9+
InChIKeyGEULGYQRWIDBIP-DTORHVGOSA-N
MW255.34 g/mol
LogP2.06
Rot. Bonds3

About 3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid

3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 98566283) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid
PubChem CID98566283
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccsc2C(=O)O)C[C@H](C)O1
InChIInChI=1S/C12H17NO3S/c1-8-5-13(6-9(2)16-8)7-10-3-4-17-11(10)12(14)15/h3-4,8-9H,5-7H2,1-2H3,(H,14,15)/t8-,9+
InChIKeyGEULGYQRWIDBIP-DTORHVGOSA-N
XLogP2.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophene-2-carboxylic acid
CID 55246853
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)thiophene-2-carboxylic acid
CID 115560430
3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639899
3-[[4-(methoxymethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63973293
3-[(2-cyanomorpholin-4-yl)methyl]thiophene-2-carboxylic acid
CID 79674635
2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-4-yl]acetic acid
CID 82032230
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophene-2-carboxylic acid
CID 79935757
3-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thiophene-2-carboxylic acid
CID 114512714
3-(pyrrol-1-ylmethyl)thiophene-2-carboxylic acid
CID 14910436
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 107393456
3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophene-2-carbohydrazide
CID 106674279

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid (CID 98566283) is 3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid is C[C@@H]1CN(Cc2ccsc2C(=O)O)C[C@H](C)O1.
What is the InChIKey of 3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is GEULGYQRWIDBIP-DTORHVGOSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8-5-13(6-9(2)16-8)7-10-3-4-17-11(10)12(14)15/h3-4,8-9H,5-7H2,1-2H3,(H,14,15)/t8-,9+.
What are the key properties of 3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid?
3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 98566283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).