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

C22H37F2N3O3 — CID 135161851

IUPACethyl 2-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(N4CC(F)(F)CC4C(C)(C)O)CC3)C2)C1
InChIInChI=1S/C22H37F2N3O3/c1-4-30-19(28)26-10-7-21(14-26)11-17(12-21)25-8-5-16(6-9-25)27-15-22(23,24)13-18(27)20(2,3)29/h16-18,29H,4-15H2,1-3H3
InChIKeyIMBOAPHQPBPQPQ-UHFFFAOYSA-N
MW429.55 g/mol
LogP2.94
Rot. Bonds4

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

ethyl 2-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 135161851) has the molecular formula C22H37F2N3O3 and a molecular weight of 429.55 g/mol. Its IUPAC name is ethyl 2-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID135161851
Molecular FormulaC22H37F2N3O3
Molecular Weight429.55 g/mol
Exact Mass429.28
IUPAC Nameethyl 2-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(N4CC(F)(F)CC4C(C)(C)O)CC3)C2)C1
InChIInChI=1S/C22H37F2N3O3/c1-4-30-19(28)26-10-7-21(14-26)11-17(12-21)25-8-5-16(6-9-25)27-15-22(23,24)13-18(27)20(2,3)29/h16-18,29H,4-15H2,1-3H3
InChIKeyIMBOAPHQPBPQPQ-UHFFFAOYSA-N
XLogP2.94
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of ethyl 2-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 135161851) is ethyl 2-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for ethyl 2-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(N3CCC(N4CC(F)(F)CC4C(C)(C)O)CC3)C2)C1.
What is the InChIKey of ethyl 2-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is IMBOAPHQPBPQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F2N3O3/c1-4-30-19(28)26-10-7-21(14-26)11-17(12-21)25-8-5-16(6-9-25)27-15-22(23,24)13-18(27)20(2,3)29/h16-18,29H,4-15H2,1-3H3.
What are the key properties of ethyl 2-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
ethyl 2-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 429.55 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 135161851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).