(3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid

C16H24N2O6S — CID 92863868

IUPAC(3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC[C@@H](C(=O)O)C2)c(C)n(C)c1C
InChIInChI=1S/C16H24N2O6S/c1-5-24-16(21)13-10(2)17(4)11(3)14(13)25(22,23)18-8-6-7-12(9-18)15(19)20/h12H,5-9H2,1-4H3,(H,19,20)/t12-/m1/s1
InChIKeyFNEYEJBUAVYPEW-GFCCVEGCSA-N
MW372.44 g/mol
LogP1.30
Rot. Bonds5

About (3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid

(3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 92863868) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is (3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid
PubChem CID92863868
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Name(3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC[C@@H](C(=O)O)C2)c(C)n(C)c1C
InChIInChI=1S/C16H24N2O6S/c1-5-24-16(21)13-10(2)17(4)11(3)14(13)25(22,23)18-8-6-7-12(9-18)15(19)20/h12H,5-9H2,1-4H3,(H,19,20)/t12-/m1/s1
InChIKeyFNEYEJBUAVYPEW-GFCCVEGCSA-N
XLogP1.30
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1,2,5-trimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502426
ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate
CID 20927282
ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92502384
ethyl 4-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 22586067
ethyl 1,2,5-trimethyl-4-[(3S)-3-[(4-propan-2-ylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502420
ethyl 1,2,5-trimethyl-4-[3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 22586073
ethyl 1,2,5-trimethyl-4-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 22586061
ethyl 4-[(3S)-3-[(4-chloro-2-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715011
ethyl 4-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92502431
ethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715043
ethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715028
ethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92731119

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid (CID 92863868) is (3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid is CCOC(=O)c1c(S(=O)(=O)N2CCC[C@@H](C(=O)O)C2)c(C)n(C)c1C.
What is the InChIKey of (3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is FNEYEJBUAVYPEW-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-5-24-16(21)13-10(2)17(4)11(3)14(13)25(22,23)18-8-6-7-12(9-18)15(19)20/h12H,5-9H2,1-4H3,(H,19,20)/t12-/m1/s1.
What are the key properties of (3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid?
(3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 372.44 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 92863868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).