3,3-dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid

C11H19NO3S — CID 62934719

IUPAC3,3-dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCSCC1
InChIInChI=1S/C11H19NO3S/c1-11(2,8-10(14)15)7-9(13)12-3-5-16-6-4-12/h3-8H2,1-2H3,(H,14,15)
InChIKeyNWZRDQDXLQSKGL-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.45
Rot. Bonds4

About 3,3-dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid

3,3-dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid (PubChem CID 62934719) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid
PubChem CID62934719
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name3,3-dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCSCC1
InChIInChI=1S/C11H19NO3S/c1-11(2,8-10(14)15)7-9(13)12-3-5-16-6-4-12/h3-8H2,1-2H3,(H,14,15)
InChIKeyNWZRDQDXLQSKGL-UHFFFAOYSA-N
XLogP1.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 60699624
5-[4-(dimethylcarbamoyl)piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62935437
5-[4-(2-methoxyacetyl)piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62933729
5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62935431
5-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62935265
3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid
CID 5136113
5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62935451
3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid
CID 114236760
5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 107214953
5-[3-(aminomethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62934768
2-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-thiomorpholin-4-ylethanone;hydrochloride
CID 66548664
3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid
CID 6736534

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid (CID 62934719) is 3,3-dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCSCC1.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid?
The InChIKey is NWZRDQDXLQSKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-11(2,8-10(14)15)7-9(13)12-3-5-16-6-4-12/h3-8H2,1-2H3,(H,14,15).
What are the key properties of 3,3-dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid?
3,3-dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid has a molecular weight of 245.34 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid is sourced from PubChem (CID 62934719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).