(2R)-1-[1-[6-[ethoxy(hydroxy)methyl]-6-azaspiro[3.4]octan-2-yl]piperidin-4-yl]-4,4-difluoro-N-methoxypyrrolidine-2-carboxamide

C21H36F2N4O4 — CID 135161900

IUPAC(2R)-1-[1-[6-[ethoxy(hydroxy)methyl]-6-azaspiro[3.4]octan-2-yl]piperidin-4-yl]-4,4-difluoro-N-methoxypyrrolidine-2-carboxamide
SMILESCCOC(O)N1CCC2(CC(N3CCC(N4CC(F)(F)C[C@@H]4C(=O)NOC)CC3)C2)C1
InChIInChI=1S/C21H36F2N4O4/c1-3-31-19(29)26-9-6-20(13-26)10-16(11-20)25-7-4-15(5-8-25)27-14-21(22,23)12-17(27)18(28)24-30-2/h15-17,19,29H,3-14H2,1-2H3,(H,24,28)/t16?,17-,19?,20?/m1/s1
InChIKeyNDVAZPABGVASCI-KWTWZXGMSA-N
MW446.54 g/mol
LogP1.00
Rot. Bonds7

About (2R)-1-[1-[6-[ethoxy(hydroxy)methyl]-6-azaspiro[3.4]octan-2-yl]piperidin-4-yl]-4,4-difluoro-N-methoxypyrrolidine-2-carboxamide

(2R)-1-[1-[6-[ethoxy(hydroxy)methyl]-6-azaspiro[3.4]octan-2-yl]piperidin-4-yl]-4,4-difluoro-N-methoxypyrrolidine-2-carboxamide (PubChem CID 135161900) has the molecular formula C21H36F2N4O4 and a molecular weight of 446.54 g/mol. Its IUPAC name is (2R)-1-[1-[6-[ethoxy(hydroxy)methyl]-6-azaspiro[3.4]octan-2-yl]piperidin-4-yl]-4,4-difluoro-N-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[1-[6-[ethoxy(hydroxy)methyl]-6-azaspiro[3.4]octan-2-yl]piperidin-4-yl]-4,4-difluoro-N-methoxypyrrolidine-2-carboxamide
PubChem CID135161900
Molecular FormulaC21H36F2N4O4
Molecular Weight446.54 g/mol
Exact Mass446.27
IUPAC Name(2R)-1-[1-[6-[ethoxy(hydroxy)methyl]-6-azaspiro[3.4]octan-2-yl]piperidin-4-yl]-4,4-difluoro-N-methoxypyrrolidine-2-carboxamide
SMILESCCOC(O)N1CCC2(CC(N3CCC(N4CC(F)(F)C[C@@H]4C(=O)NOC)CC3)C2)C1
InChIInChI=1S/C21H36F2N4O4/c1-3-31-19(29)26-9-6-20(13-26)10-16(11-20)25-7-4-15(5-8-25)27-14-21(22,23)12-17(27)18(28)24-30-2/h15-17,19,29H,3-14H2,1-2H3,(H,24,28)/t16?,17-,19?,20?/m1/s1
InChIKeyNDVAZPABGVASCI-KWTWZXGMSA-N
XLogP1.00
TPSA77.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-1-[1-[6-[ethoxy(hydroxy)methyl]-6-azaspiro[3.4]octan-2-yl]piperidin-4-yl]-4,4-difluoro-N-methoxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

ethoxy-[2-(4-thiomorpholin-4-ylpiperidin-1-yl)-6-azaspiro[3.4]octan-6-yl]methanol
CID 135161836
[2-[4-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-ethoxymethanol
CID 135161992
ethoxy-[2-[4-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]methanol
CID 135161833
ethyl 2-[4-[(2R)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidin-2-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 155190989
ethyl 2-[4-[(2R)-2-methoxycarbonylpiperidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303205
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-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303202
ethyl 2-[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 73437705
ethyl 2-[4-(cyclobutylmethylcarbamoyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 73437708
2-[4-[(2R)-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 135144938
ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123245316
ethyl 2-[4-(1-chloroethenyl)-4-fluoropiperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 90089445

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1-[6-[ethoxy(hydroxy)methyl]-6-azaspiro[3.4]octan-2-yl]piperidin-4-yl]-4,4-difluoro-N-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2R)-1-[1-[6-[ethoxy(hydroxy)methyl]-6-azaspiro[3.4]octan-2-yl]piperidin-4-yl]-4,4-difluoro-N-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[1-[6-[ethoxy(hydroxy)methyl]-6-azaspiro[3.4]octan-2-yl]piperidin-4-yl]-4,4-difluoro-N-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[1-[6-[ethoxy(hydroxy)methyl]-6-azaspiro[3.4]octan-2-yl]piperidin-4-yl]-4,4-difluoro-N-methoxypyrrolidine-2-carboxamide is CCOC(O)N1CCC2(CC(N3CCC(N4CC(F)(F)C[C@@H]4C(=O)NOC)CC3)C2)C1.
What is the InChIKey of (2R)-1-[1-[6-[ethoxy(hydroxy)methyl]-6-azaspiro[3.4]octan-2-yl]piperidin-4-yl]-4,4-difluoro-N-methoxypyrrolidine-2-carboxamide?
The InChIKey is NDVAZPABGVASCI-KWTWZXGMSA-N. The full InChI is InChI=1S/C21H36F2N4O4/c1-3-31-19(29)26-9-6-20(13-26)10-16(11-20)25-7-4-15(5-8-25)27-14-21(22,23)12-17(27)18(28)24-30-2/h15-17,19,29H,3-14H2,1-2H3,(H,24,28)/t16?,17-,19?,20?/m1/s1.
What are the key properties of (2R)-1-[1-[6-[ethoxy(hydroxy)methyl]-6-azaspiro[3.4]octan-2-yl]piperidin-4-yl]-4,4-difluoro-N-methoxypyrrolidine-2-carboxamide?
(2R)-1-[1-[6-[ethoxy(hydroxy)methyl]-6-azaspiro[3.4]octan-2-yl]piperidin-4-yl]-4,4-difluoro-N-methoxypyrrolidine-2-carboxamide has a molecular weight of 446.54 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[1-[6-[ethoxy(hydroxy)methyl]-6-azaspiro[3.4]octan-2-yl]piperidin-4-yl]-4,4-difluoro-N-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 135161900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).