4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid

C12H20N2O4S — CID 82904633

IUPAC4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)N1CCCCC1CO
InChIInChI=1S/C12H20N2O4S/c15-7-9-3-1-2-4-13(9)12(18)14-5-6-19-8-10(14)11(16)17/h9-10,15H,1-8H2,(H,16,17)
InChIKeyAELGXOKYVIBFMK-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.46
Rot. Bonds2

About 4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid

4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid (PubChem CID 82904633) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid
PubChem CID82904633
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)N1CCCCC1CO
InChIInChI=1S/C12H20N2O4S/c15-7-9-3-1-2-4-13(9)12(18)14-5-6-19-8-10(14)11(16)17/h9-10,15H,1-8H2,(H,16,17)
InChIKeyAELGXOKYVIBFMK-UHFFFAOYSA-N
XLogP0.46
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 61407362
4-(2-ethylazepane-1-carbonyl)thiomorpholine-3-carboxylic acid
CID 104691036
(2S,4S)-4-hydroxy-1-[2-(hydroxymethyl)azepane-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 104891603
4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid
CID 82902421
4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid
CID 82902215
(2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 66377773
(2R)-1-(2-ethylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 55150970
(2S)-1-(thiomorpholine-4-carbonyl)piperidine-2-carboxylic acid
CID 68756695
4-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]thiomorpholine-3-carboxylic acid
CID 82905850
(3S)-1-[2-(hydroxymethyl)piperidine-1-carbonyl]piperidine-3-carboxylic acid
CID 81125270
1-[2-(hydroxymethyl)piperidine-1-carbonyl]piperidine-3-carboxylic acid
CID 61407742
2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
CID 66444984

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid (CID 82904633) is 4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)N1CCCCC1CO.
What is the InChIKey of 4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid?
The InChIKey is AELGXOKYVIBFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c15-7-9-3-1-2-4-13(9)12(18)14-5-6-19-8-10(14)11(16)17/h9-10,15H,1-8H2,(H,16,17).
What are the key properties of 4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid?
4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).