ethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate

C15H22N2O6S — CID 22515695

IUPACethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2cc(C(=O)OC)n(C)c2)C1
InChIInChI=1S/C15H22N2O6S/c1-4-23-14(18)11-6-5-7-17(9-11)24(20,21)12-8-13(15(19)22-3)16(2)10-12/h8,10-11H,4-7,9H2,1-3H3
InChIKeyYGQSNLCNYBLRSL-UHFFFAOYSA-N
MW358.42 g/mol
LogP0.78
Rot. Bonds5

About ethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate

ethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate (PubChem CID 22515695) has the molecular formula C15H22N2O6S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate
PubChem CID22515695
Molecular FormulaC15H22N2O6S
Molecular Weight358.42 g/mol
Exact Mass358.12
IUPAC Nameethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2cc(C(=O)OC)n(C)c2)C1
InChIInChI=1S/C15H22N2O6S/c1-4-23-14(18)11-6-5-7-17(9-11)24(20,21)12-8-13(15(19)22-3)16(2)10-12/h8,10-11H,4-7,9H2,1-3H3
InChIKeyYGQSNLCNYBLRSL-UHFFFAOYSA-N
XLogP0.78
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate (CID 22515695) is ethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2cc(C(=O)OC)n(C)c2)C1.
What is the InChIKey of ethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate?
The InChIKey is YGQSNLCNYBLRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O6S/c1-4-23-14(18)11-6-5-7-17(9-11)24(20,21)12-8-13(15(19)22-3)16(2)10-12/h8,10-11H,4-7,9H2,1-3H3.
What are the key properties of ethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate?
ethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 22515695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).