4-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]thiomorpholine-3-carboxylic acid

C12H20N2O5S — CID 82905850

IUPAC4-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]thiomorpholine-3-carboxylic acid
SMILESCC1COC(CO)CN1C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C12H20N2O5S/c1-8-6-19-9(5-15)4-14(8)12(18)13-2-3-20-7-10(13)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)
InChIKeyOBUYEKHUCUEIID-UHFFFAOYSA-N
MW304.37 g/mol
LogP-0.31
Rot. Bonds2

About 4-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]thiomorpholine-3-carboxylic acid

4-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]thiomorpholine-3-carboxylic acid (PubChem CID 82905850) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]thiomorpholine-3-carboxylic acid
PubChem CID82905850
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name4-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]thiomorpholine-3-carboxylic acid
SMILESCC1COC(CO)CN1C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C12H20N2O5S/c1-8-6-19-9(5-15)4-14(8)12(18)13-2-3-20-7-10(13)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)
InChIKeyOBUYEKHUCUEIID-UHFFFAOYSA-N
XLogP-0.31
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-4-hydroxy-1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 81204962
1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]-2-methylpyrrolidine-3-carboxylic acid
CID 81204286
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-piperidin-1-ylmethanone
CID 81218847
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-oxoacetic acid
CID 81208191
4-(2,6-dimethylthiomorpholine-4-carbonyl)thiomorpholine-3-carboxylic acid
CID 82905305
4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid
CID 82904633
3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid
CID 81212677
2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid
CID 103978998
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(thiolan-3-yl)methanone
CID 81212140
2-[1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pyrrolidin-3-yl]acetic acid
CID 81204512
3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-methyl-3-oxopropanoic acid
CID 114898820
2-[1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]piperidin-3-yl]acetic acid
CID 81198516

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]thiomorpholine-3-carboxylic acid (CID 82905850) is 4-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]thiomorpholine-3-carboxylic acid is CC1COC(CO)CN1C(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]thiomorpholine-3-carboxylic acid?
The InChIKey is OBUYEKHUCUEIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-8-6-19-9(5-15)4-14(8)12(18)13-2-3-20-7-10(13)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17).
What are the key properties of 4-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]thiomorpholine-3-carboxylic acid?
4-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]thiomorpholine-3-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).