4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid

C12H16N2O6S — CID 60952265

IUPAC4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C12H16N2O6S/c1-20-12(17)10-4-2-3-5-14(10)21(18,19)8-6-9(11(15)16)13-7-8/h6-7,10,13H,2-5H2,1H3,(H,15,16)
InChIKeyFWUBGWIIDCBKAE-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.43
Rot. Bonds4

About 4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid

4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid (PubChem CID 60952265) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
PubChem CID60952265
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C12H16N2O6S/c1-20-12(17)10-4-2-3-5-14(10)21(18,19)8-6-9(11(15)16)13-7-8/h6-7,10,13H,2-5H2,1H3,(H,15,16)
InChIKeyFWUBGWIIDCBKAE-UHFFFAOYSA-N
XLogP0.43
TPSA116.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate
CID 113330736
methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 60700632
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409906
methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836498
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate
CID 115279298
4-(2,6-dimethylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 43208784
methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate
CID 61216236
methyl 1-pyridin-3-ylsulfonylpiperidine-2-carboxylate
CID 49454499
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836482

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid (CID 60952265) is 4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid is COC(=O)C1CCCCN1S(=O)(=O)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is FWUBGWIIDCBKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-20-12(17)10-4-2-3-5-14(10)21(18,19)8-6-9(11(15)16)13-7-8/h6-7,10,13H,2-5H2,1H3,(H,15,16).
What are the key properties of 4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid?
4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 316.34 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 60952265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).