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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Related Compounds

ethyl 5-[2-(cyclopentylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
CID 55653262
1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carbonitrile
CID 49062573
5-[2-(3-methylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119184800
ethyl 5-[2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650936
[(2S)-1-(5-methylfuran-2-yl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 97256522
ethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55961655
5-[2-(4-ethenylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120550136
ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 41024904
ethyl 5-[2-[[1-(2-methylpropyl)indol-5-yl]carbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
CID 71685417
ethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 119984436
ethyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-2-carboxylate;hydrochloride
CID 120779372
ethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55692395

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).