[2-[4-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-ethoxymethanol

C20H35F2N3O2 — CID 135161992

IUPAC[2-[4-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-ethoxymethanol
SMILESCCOC(O)N1CCC2(CC(N3CCC(N4CCC[C@@H]4C(F)F)CC3)C2)C1
InChIInChI=1S/C20H35F2N3O2/c1-2-27-19(26)24-11-7-20(14-24)12-16(13-20)23-9-5-15(6-10-23)25-8-3-4-17(25)18(21)22/h15-19,26H,2-14H2,1H3/t16?,17-,19?,20?/m1/s1
InChIKeyLEYQREJQUNIQBW-KWTWZXGMSA-N
MW387.52 g/mol
LogP2.35
Rot. Bonds6

About [2-[4-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-ethoxymethanol

[2-[4-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-ethoxymethanol (PubChem CID 135161992) has the molecular formula C20H35F2N3O2 and a molecular weight of 387.52 g/mol. Its IUPAC name is [2-[4-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-ethoxymethanol.

Molecular Properties

Compound Name[2-[4-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-ethoxymethanol
PubChem CID135161992
Molecular FormulaC20H35F2N3O2
Molecular Weight387.52 g/mol
Exact Mass387.27
IUPAC Name[2-[4-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-ethoxymethanol
SMILESCCOC(O)N1CCC2(CC(N3CCC(N4CCC[C@@H]4C(F)F)CC3)C2)C1
InChIInChI=1S/C20H35F2N3O2/c1-2-27-19(26)24-11-7-20(14-24)12-16(13-20)23-9-5-15(6-10-23)25-8-3-4-17(25)18(21)22/h15-19,26H,2-14H2,1H3/t16?,17-,19?,20?/m1/s1
InChIKeyLEYQREJQUNIQBW-KWTWZXGMSA-N
XLogP2.35
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-ethoxymethanol?
The IUPAC name of [2-[4-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-ethoxymethanol (CID 135161992) is [2-[4-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-ethoxymethanol.
What is the SMILES notation for [2-[4-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-ethoxymethanol?
The canonical SMILES for [2-[4-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-ethoxymethanol is CCOC(O)N1CCC2(CC(N3CCC(N4CCC[C@@H]4C(F)F)CC3)C2)C1.
What is the InChIKey of [2-[4-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-ethoxymethanol?
The InChIKey is LEYQREJQUNIQBW-KWTWZXGMSA-N. The full InChI is InChI=1S/C20H35F2N3O2/c1-2-27-19(26)24-11-7-20(14-24)12-16(13-20)23-9-5-15(6-10-23)25-8-3-4-17(25)18(21)22/h15-19,26H,2-14H2,1H3/t16?,17-,19?,20?/m1/s1.
What are the key properties of [2-[4-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-ethoxymethanol?
[2-[4-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-ethoxymethanol has a molecular weight of 387.52 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-ethoxymethanol is sourced from PubChem (CID 135161992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).