2-[4-(1-methyl-2-oxopiperidine-4-carbonyl)thiomorpholin-3-yl]acetic acid

C13H20N2O4S — CID 119210388

IUPAC2-[4-(1-methyl-2-oxopiperidine-4-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCN1CCC(C(=O)N2CCSCC2CC(=O)O)CC1=O
InChIInChI=1S/C13H20N2O4S/c1-14-3-2-9(6-11(14)16)13(19)15-4-5-20-8-10(15)7-12(17)18/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyRSYXVEJKNTWBON-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.27
Rot. Bonds3

About 2-[4-(1-methyl-2-oxopiperidine-4-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(1-methyl-2-oxopiperidine-4-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 119210388) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[4-(1-methyl-2-oxopiperidine-4-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-methyl-2-oxopiperidine-4-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID119210388
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-[4-(1-methyl-2-oxopiperidine-4-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCN1CCC(C(=O)N2CCSCC2CC(=O)O)CC1=O
InChIInChI=1S/C13H20N2O4S/c1-14-3-2-9(6-11(14)16)13(19)15-4-5-20-8-10(15)7-12(17)18/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyRSYXVEJKNTWBON-UHFFFAOYSA-N
XLogP0.27
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1-methyl-5-oxopyrrolidine-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445066
2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid
CID 66444455
2-[4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 102891116
2-[4-(oxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444452
2-[4-(3-aminocyclopentanecarbonyl)thiomorpholin-3-yl]acetic acid
CID 66445748
2-[4-(5-methyloxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 114824511
2-[4-[(3R)-piperidine-3-carbonyl]thiomorpholin-3-yl]acetic acid
CID 81134562
2-[4-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]thiomorpholin-3-yl]acetic acid
CID 120520571
2-[4-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66420003
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-(1-ethylsulfonylpiperidine-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119210406
(2S)-1-(1-methyl-2-oxopiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 119365065

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methyl-2-oxopiperidine-4-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(1-methyl-2-oxopiperidine-4-carbonyl)thiomorpholin-3-yl]acetic acid (CID 119210388) is 2-[4-(1-methyl-2-oxopiperidine-4-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-methyl-2-oxopiperidine-4-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(1-methyl-2-oxopiperidine-4-carbonyl)thiomorpholin-3-yl]acetic acid is CN1CCC(C(=O)N2CCSCC2CC(=O)O)CC1=O.
What is the InChIKey of 2-[4-(1-methyl-2-oxopiperidine-4-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is RSYXVEJKNTWBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-14-3-2-9(6-11(14)16)13(19)15-4-5-20-8-10(15)7-12(17)18/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of 2-[4-(1-methyl-2-oxopiperidine-4-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(1-methyl-2-oxopiperidine-4-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 300.38 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methyl-2-oxopiperidine-4-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).