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

C12H16N2O5S — CID 114395612

IUPAC4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyrrole-2-carboxylic acid
SMILESCOCC1=CCN(S(=O)(=O)c2c[nH]c(C(=O)O)c2)CC1
InChIInChI=1S/C12H16N2O5S/c1-19-8-9-2-4-14(5-3-9)20(17,18)10-6-11(12(15)16)13-7-10/h2,6-7,13H,3-5,8H2,1H3,(H,15,16)
InChIKeyQVVAFIYDNVQOQE-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.68
Rot. Bonds5

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

4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 114395612) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyrrole-2-carboxylic acid
PubChem CID114395612
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyrrole-2-carboxylic acid
SMILESCOCC1=CCN(S(=O)(=O)c2c[nH]c(C(=O)O)c2)CC1
InChIInChI=1S/C12H16N2O5S/c1-19-8-9-2-4-14(5-3-9)20(17,18)10-6-11(12(15)16)13-7-10/h2,6-7,13H,3-5,8H2,1H3,(H,15,16)
InChIKeyQVVAFIYDNVQOQE-UHFFFAOYSA-N
XLogP0.68
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
CID 114408395
4-(azetidin-1-ylsulfonyl)-1H-pyrrole-2-carboxylic acid
CID 43440229
4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 29034568
2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid
CID 114408416
3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid
CID 114408409
4-(4-hydroxypiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 28740525
2-methoxy-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407928
[4-bromo-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol
CID 114413865
1-(4-bromo-2-chlorophenyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
CID 114393249
[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-5-methyl-1H-pyrazol-3-yl]methanol
CID 114413872
[2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol
CID 114413877
4-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylic acid
CID 63168236

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyrrole-2-carboxylic acid (CID 114395612) is 4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyrrole-2-carboxylic acid is COCC1=CCN(S(=O)(=O)c2c[nH]c(C(=O)O)c2)CC1.
What is the InChIKey of 4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is QVVAFIYDNVQOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-19-8-9-2-4-14(5-3-9)20(17,18)10-6-11(12(15)16)13-7-10/h2,6-7,13H,3-5,8H2,1H3,(H,15,16).
What are the key properties of 4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyrrole-2-carboxylic acid?
4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 114395612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).