2-[1-[2-(2-methoxyethylsulfanyl)acetyl]piperidin-2-yl]acetic acid

C12H21NO4S — CID 54899945

IUPAC2-[1-[2-(2-methoxyethylsulfanyl)acetyl]piperidin-2-yl]acetic acid
SMILESCOCCSCC(=O)N1CCCCC1CC(=O)O
InChIInChI=1S/C12H21NO4S/c1-17-6-7-18-9-11(14)13-5-3-2-4-10(13)8-12(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeySGUQRWZISSDRPA-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.22
Rot. Bonds7

About 2-[1-[2-(2-methoxyethylsulfanyl)acetyl]piperidin-2-yl]acetic acid

2-[1-[2-(2-methoxyethylsulfanyl)acetyl]piperidin-2-yl]acetic acid (PubChem CID 54899945) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[1-[2-(2-methoxyethylsulfanyl)acetyl]piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2-methoxyethylsulfanyl)acetyl]piperidin-2-yl]acetic acid
PubChem CID54899945
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-[1-[2-(2-methoxyethylsulfanyl)acetyl]piperidin-2-yl]acetic acid
SMILESCOCCSCC(=O)N1CCCCC1CC(=O)O
InChIInChI=1S/C12H21NO4S/c1-17-6-7-18-9-11(14)13-5-3-2-4-10(13)8-12(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeySGUQRWZISSDRPA-UHFFFAOYSA-N
XLogP1.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 78921993
2-(1-butanoylpiperidin-2-yl)acetic acid
CID 61010375
2-[1-[2-methoxyethyl(methyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61428394
2-[(2R)-1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-2-yl]acetic acid
CID 126423639
1-(2-ethylazepan-1-yl)-3-methoxypropan-1-one
CID 167776443
2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]acetic acid
CID 61370257
4-[(2S)-2-(methoxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 129359557
2-hydroxy-1-[2-(2-methoxyethyl)piperidin-1-yl]ethanone
CID 77474029
2-[1-[2-[acetyl(methyl)amino]acetyl]piperidin-2-yl]acetic acid
CID 54899944
2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid
CID 61371271
3-benzylsulfanyl-1-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]propan-1-one
CID 124750770
5-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-5-oxopentanoic acid
CID 54916732

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methoxyethylsulfanyl)acetyl]piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[2-(2-methoxyethylsulfanyl)acetyl]piperidin-2-yl]acetic acid (CID 54899945) is 2-[1-[2-(2-methoxyethylsulfanyl)acetyl]piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2-methoxyethylsulfanyl)acetyl]piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(2-methoxyethylsulfanyl)acetyl]piperidin-2-yl]acetic acid is COCCSCC(=O)N1CCCCC1CC(=O)O.
What is the InChIKey of 2-[1-[2-(2-methoxyethylsulfanyl)acetyl]piperidin-2-yl]acetic acid?
The InChIKey is SGUQRWZISSDRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-17-6-7-18-9-11(14)13-5-3-2-4-10(13)8-12(15)16/h10H,2-9H2,1H3,(H,15,16).
What are the key properties of 2-[1-[2-(2-methoxyethylsulfanyl)acetyl]piperidin-2-yl]acetic acid?
2-[1-[2-(2-methoxyethylsulfanyl)acetyl]piperidin-2-yl]acetic acid has a molecular weight of 275.37 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methoxyethylsulfanyl)acetyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 54899945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).