2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid

C9H15NO5S — CID 114408395

IUPAC2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
SMILESCOCC1=CCN(S(=O)(=O)CC(=O)O)CC1
InChIInChI=1S/C9H15NO5S/c1-15-6-8-2-4-10(5-3-8)16(13,14)7-9(11)12/h2H,3-7H2,1H3,(H,11,12)
InChIKeyDFQIQPRPDUCQEM-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.32
Rot. Bonds5

About 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid

2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid (PubChem CID 114408395) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
PubChem CID114408395
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
SMILESCOCC1=CCN(S(=O)(=O)CC(=O)O)CC1
InChIInChI=1S/C9H15NO5S/c1-15-6-8-2-4-10(5-3-8)16(13,14)7-9(11)12/h2H,3-7H2,1H3,(H,11,12)
InChIKeyDFQIQPRPDUCQEM-UHFFFAOYSA-N
XLogP-0.32
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
CID 107652550
2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid
CID 114408416
4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 114395612
3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid
CID 114408409
methyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate
CID 114393227
N-(3-hydroxypropyl)-4-(methoxymethyl)-N-methyl-3,6-dihydro-2H-pyridine-1-sulfonamide
CID 114413859
[2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol
CID 114413877
2-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethoxy]acetic acid
CID 114408134
[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-5-methyl-1H-pyrazol-3-yl]methanol
CID 114413872
4-(methoxymethyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 114401798
2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 103516108
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104921275

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid?
The IUPAC name of 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid (CID 114408395) is 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid.
What is the SMILES notation for 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid?
The canonical SMILES for 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid is COCC1=CCN(S(=O)(=O)CC(=O)O)CC1.
What is the InChIKey of 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid?
The InChIKey is DFQIQPRPDUCQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-15-6-8-2-4-10(5-3-8)16(13,14)7-9(11)12/h2H,3-7H2,1H3,(H,11,12).
What are the key properties of 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid?
2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid has a molecular weight of 249.29 g/mol, XLogP of -0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid is sourced from PubChem (CID 114408395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).