2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid

C12H24N2O5S — CID 106813727

IUPAC2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
SMILESCCOCCS(=O)(=O)N1CCCC(CNCC(=O)O)C1
InChIInChI=1S/C12H24N2O5S/c1-2-19-6-7-20(17,18)14-5-3-4-11(10-14)8-13-9-12(15)16/h11,13H,2-10H2,1H3,(H,15,16)
InChIKeyJMZARWUKQSFQRA-UHFFFAOYSA-N
MW308.40 g/mol
LogP-0.26
Rot. Bonds9

About 2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid

2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid (PubChem CID 106813727) has the molecular formula C12H24N2O5S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
PubChem CID106813727
Molecular FormulaC12H24N2O5S
Molecular Weight308.40 g/mol
Exact Mass308.14
IUPAC Name2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
SMILESCCOCCS(=O)(=O)N1CCCC(CNCC(=O)O)C1
InChIInChI=1S/C12H24N2O5S/c1-2-19-6-7-20(17,18)14-5-3-4-11(10-14)8-13-9-12(15)16/h11,13H,2-10H2,1H3,(H,15,16)
InChIKeyJMZARWUKQSFQRA-UHFFFAOYSA-N
XLogP-0.26
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methyl]ethanamine
CID 55258778
2-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813767
1-(2-ethoxyethylsulfonyl)-3-[(sulfamoylamino)methyl]piperidine
CID 63246538
2-[[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 106813726
2-[[1-(cyclohexylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727075
2-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813775
3-bromo-1-(2-ethoxyethylsulfonyl)piperidine
CID 80677126
2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]acetic acid
CID 79594109
4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid
CID 63241611
3-[3-(methoxymethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 106586181
N-(2-aminoethyl)-1-(2-ethoxyethylsulfonyl)piperidine-3-carboxamide
CID 63253090
2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid
CID 120727058

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid (CID 106813727) is 2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid is CCOCCS(=O)(=O)N1CCCC(CNCC(=O)O)C1.
What is the InChIKey of 2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid?
The InChIKey is JMZARWUKQSFQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5S/c1-2-19-6-7-20(17,18)14-5-3-4-11(10-14)8-13-9-12(15)16/h11,13H,2-10H2,1H3,(H,15,16).
What are the key properties of 2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid?
2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid has a molecular weight of 308.40 g/mol, XLogP of -0.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 106813727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).