ethyl 2-[4-[1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C22H37FN4O3 — CID 118303391

IUPACethyl 2-[4-[1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(C4CCCN4C(=O)NCCF)CC3)C2)C1
InChIInChI=1S/C22H37FN4O3/c1-2-30-21(29)26-13-7-22(16-26)14-18(15-22)25-11-5-17(6-12-25)19-4-3-10-27(19)20(28)24-9-8-23/h17-19H,2-16H2,1H3,(H,24,28)
InChIKeyKCCDHZRIVUXJET-UHFFFAOYSA-N
MW424.56 g/mol
LogP2.85
Rot. Bonds5

About ethyl 2-[4-[1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

ethyl 2-[4-[1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 118303391) has the molecular formula C22H37FN4O3 and a molecular weight of 424.56 g/mol. Its IUPAC name is ethyl 2-[4-[1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID118303391
Molecular FormulaC22H37FN4O3
Molecular Weight424.56 g/mol
Exact Mass424.28
IUPAC Nameethyl 2-[4-[1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(C4CCCN4C(=O)NCCF)CC3)C2)C1
InChIInChI=1S/C22H37FN4O3/c1-2-30-21(29)26-13-7-22(16-26)14-18(15-22)25-11-5-17(6-12-25)19-4-3-10-27(19)20(28)24-9-8-23/h17-19H,2-16H2,1H3,(H,24,28)
InChIKeyKCCDHZRIVUXJET-UHFFFAOYSA-N
XLogP2.85
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[4-[1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[4-[(2R)-1-(methylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118294958
ethyl 2-[4-[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295145
ethyl 2-[4-[1-(trifluoromethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 155201029
ethyl 2-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129190795
ethyl 2-[4-[(2S)-1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 135170174
ethyl 2-[4-(1-penta-1,3-dien-3-ylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 123718861
ethyl 2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129190711
2-[4-[(2S)-1-(2-fluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 135144805
ethyl 2-[4-[1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 123164686
ethyl 6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 126555076
azetidine;ethyl 2-[4-[1-(azetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;hydrochloride
CID 158412131
ethyl 2-[4-(cyclobutylmethylcarbamoyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 73437708

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of ethyl 2-[4-[1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 118303391) is ethyl 2-[4-[1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-[1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for ethyl 2-[4-[1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(N3CCC(C4CCCN4C(=O)NCCF)CC3)C2)C1.
What is the InChIKey of ethyl 2-[4-[1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is KCCDHZRIVUXJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FN4O3/c1-2-30-21(29)26-13-7-22(16-26)14-18(15-22)25-11-5-17(6-12-25)19-4-3-10-27(19)20(28)24-9-8-23/h17-19H,2-16H2,1H3,(H,24,28).
What are the key properties of ethyl 2-[4-[1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
ethyl 2-[4-[1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 424.56 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 118303391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).