ethyl 5-[2-(4-cyanopiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate

C18H23N3O6S — CID 49062122

IUPACethyl 5-[2-(4-cyanopiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCC(C#N)CC2)o1
InChIInChI=1S/C18H23N3O6S/c1-2-26-18(23)15-5-6-16(27-15)28(24,25)21-9-3-4-14(21)17(22)20-10-7-13(12-19)8-11-20/h5-6,13-14H,2-4,7-11H2,1H3
InChIKeyQDJXNNVBYPQPNW-UHFFFAOYSA-N
MW409.46 g/mol
LogP1.37
Rot. Bonds5

About ethyl 5-[2-(4-cyanopiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[2-(4-cyanopiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 49062122) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is ethyl 5-[2-(4-cyanopiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(4-cyanopiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID49062122
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Nameethyl 5-[2-(4-cyanopiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCC(C#N)CC2)o1
InChIInChI=1S/C18H23N3O6S/c1-2-26-18(23)15-5-6-16(27-15)28(24,25)21-9-3-4-14(21)17(22)20-10-7-13(12-19)8-11-20/h5-6,13-14H,2-4,7-11H2,1H3
InChIKeyQDJXNNVBYPQPNW-UHFFFAOYSA-N
XLogP1.37
TPSA120.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(4-cyanopiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[2-(4-cyanopiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate (CID 49062122) is ethyl 5-[2-(4-cyanopiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-(4-cyanopiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[2-(4-cyanopiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCC(C#N)CC2)o1.
What is the InChIKey of ethyl 5-[2-(4-cyanopiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is QDJXNNVBYPQPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-2-26-18(23)15-5-6-16(27-15)28(24,25)21-9-3-4-14(21)17(22)20-10-7-13(12-19)8-11-20/h5-6,13-14H,2-4,7-11H2,1H3.
What are the key properties of ethyl 5-[2-(4-cyanopiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[2-(4-cyanopiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(4-cyanopiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 49062122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).