[4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] ethyl carbonate

C20H35F2N3O4 — CID 153377401

IUPAC[4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] ethyl carbonate
SMILESCCOC(=O)ON1C(C)CC(N2CCC(N3CC(F)(F)CC3CO)CC2)CC1C
InChIInChI=1S/C20H35F2N3O4/c1-4-28-19(27)29-25-14(2)9-17(10-15(25)3)23-7-5-16(6-8-23)24-13-20(21,22)11-18(24)12-26/h14-18,26H,4-13H2,1-3H3
InChIKeyQJPQGRSLWYZEDA-UHFFFAOYSA-N
MW419.51 g/mol
LogP2.48
Rot. Bonds5

About [4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] ethyl carbonate

[4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] ethyl carbonate (PubChem CID 153377401) has the molecular formula C20H35F2N3O4 and a molecular weight of 419.51 g/mol. Its IUPAC name is [4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] ethyl carbonate
PubChem CID153377401
Molecular FormulaC20H35F2N3O4
Molecular Weight419.51 g/mol
Exact Mass419.26
IUPAC Name[4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] ethyl carbonate
SMILESCCOC(=O)ON1C(C)CC(N2CCC(N3CC(F)(F)CC3CO)CC2)CC1C
InChIInChI=1S/C20H35F2N3O4/c1-4-28-19(27)29-25-14(2)9-17(10-15(25)3)23-7-5-16(6-8-23)24-13-20(21,22)11-18(24)12-26/h14-18,26H,4-13H2,1-3H3
InChIKeyQJPQGRSLWYZEDA-UHFFFAOYSA-N
XLogP2.48
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] ethyl carbonate?
The IUPAC name of [4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] ethyl carbonate (CID 153377401) is [4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] ethyl carbonate.
What is the SMILES notation for [4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] ethyl carbonate?
The canonical SMILES for [4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] ethyl carbonate is CCOC(=O)ON1C(C)CC(N2CCC(N3CC(F)(F)CC3CO)CC2)CC1C.
What is the InChIKey of [4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] ethyl carbonate?
The InChIKey is QJPQGRSLWYZEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35F2N3O4/c1-4-28-19(27)29-25-14(2)9-17(10-15(25)3)23-7-5-16(6-8-23)24-13-20(21,22)11-18(24)12-26/h14-18,26H,4-13H2,1-3H3.
What are the key properties of [4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] ethyl carbonate?
[4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] ethyl carbonate has a molecular weight of 419.51 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] ethyl carbonate is sourced from PubChem (CID 153377401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).