ethyl 2-[4-[(2R)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-2-yl]-6-azaspiro[3.4]octane-6-carboxylate

C21H34F2N4O3 — CID 155190989

IUPACethyl 2-[4-[(2R)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-2-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(C3CC(N4CC(F)(F)C[C@@H]4C(=O)NC)CCN3)C2)C1
InChIInChI=1S/C21H34F2N4O3/c1-3-30-19(29)26-7-5-20(12-26)9-14(10-20)16-8-15(4-6-25-16)27-13-21(22,23)11-17(27)18(28)24-2/h14-17,25H,3-13H2,1-2H3,(H,24,28)/t14?,15?,16?,17-,20?/m1/s1
InChIKeyRFEYTJYZLHKZGB-VQBCORBOSA-N
MW428.52 g/mol
LogP1.82
Rot. Bonds4

About ethyl 2-[4-[(2R)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-2-yl]-6-azaspiro[3.4]octane-6-carboxylate

ethyl 2-[4-[(2R)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-2-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 155190989) has the molecular formula C21H34F2N4O3 and a molecular weight of 428.52 g/mol. Its IUPAC name is ethyl 2-[4-[(2R)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-2-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(2R)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-2-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID155190989
Molecular FormulaC21H34F2N4O3
Molecular Weight428.52 g/mol
Exact Mass428.26
IUPAC Nameethyl 2-[4-[(2R)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-2-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(C3CC(N4CC(F)(F)C[C@@H]4C(=O)NC)CCN3)C2)C1
InChIInChI=1S/C21H34F2N4O3/c1-3-30-19(29)26-7-5-20(12-26)9-14(10-20)16-8-15(4-6-25-16)27-13-21(22,23)11-17(27)18(28)24-2/h14-17,25H,3-13H2,1-2H3,(H,24,28)/t14?,15?,16?,17-,20?/m1/s1
InChIKeyRFEYTJYZLHKZGB-VQBCORBOSA-N
XLogP1.82
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 2-[4-(2-hydroxy-4-methylpiperidin-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 123972083
(2R)-1-[1-[6-[ethoxy(hydroxy)methyl]-6-azaspiro[3.4]octan-2-yl]piperidin-4-yl]-4,4-difluoro-N-methoxypyrrolidine-2-carboxamide
CID 135161900
ethyl 2-[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 73437705
ethyl 2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295160
ethyl 2-[4-(1-chloroethenyl)-4-fluoropiperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 90089445
ethyl 2-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303202
ethyl 2-[4-[(2R)-1-(methylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118294958
ethyl 2-[4-(cyclobutylmethylcarbamoyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 73437708
methyl (4S)-3-[1-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-1,3-thiazolidine-4-carboxylate
CID 118295219
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 2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 82038278
ethyl 2-[4-[(2R)-2-methoxycarbonylpiperidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303205

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2R)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-2-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of ethyl 2-[4-[(2R)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-2-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 155190989) is ethyl 2-[4-[(2R)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-2-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(2R)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-2-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for ethyl 2-[4-[(2R)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-2-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(C3CC(N4CC(F)(F)C[C@@H]4C(=O)NC)CCN3)C2)C1.
What is the InChIKey of ethyl 2-[4-[(2R)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-2-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is RFEYTJYZLHKZGB-VQBCORBOSA-N. The full InChI is InChI=1S/C21H34F2N4O3/c1-3-30-19(29)26-7-5-20(12-26)9-14(10-20)16-8-15(4-6-25-16)27-13-21(22,23)11-17(27)18(28)24-2/h14-17,25H,3-13H2,1-2H3,(H,24,28)/t14?,15?,16?,17-,20?/m1/s1.
What are the key properties of ethyl 2-[4-[(2R)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-2-yl]-6-azaspiro[3.4]octane-6-carboxylate?
ethyl 2-[4-[(2R)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-2-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 428.52 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2R)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-2-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 155190989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).