tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate;ethane

C21H35F2N3O2 — CID 144669791

IUPACtert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate;ethane
SMILESCC.Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)n(C2CCC(F)(F)C2)n1
InChIInChI=1S/C19H29F2N3O2.C2H6/c1-13-11-16(24(22-13)15-5-8-19(20,21)12-15)14-6-9-23(10-7-14)17(25)26-18(2,3)4;1-2/h11,14-15H,5-10,12H2,1-4H3;1-2H3
InChIKeyCMAHZLUXENXOLJ-UHFFFAOYSA-N
MW399.53 g/mol
LogP5.69
Rot. Bonds2

About tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate;ethane

tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate;ethane (PubChem CID 144669791) has the molecular formula C21H35F2N3O2 and a molecular weight of 399.53 g/mol. Its IUPAC name is tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate;ethane
PubChem CID144669791
Molecular FormulaC21H35F2N3O2
Molecular Weight399.53 g/mol
Exact Mass399.27
IUPAC Nametert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate;ethane
SMILESCC.Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)n(C2CCC(F)(F)C2)n1
InChIInChI=1S/C19H29F2N3O2.C2H6/c1-13-11-16(24(22-13)15-5-8-19(20,21)12-15)14-6-9-23(10-7-14)17(25)26-18(2,3)4;1-2/h11,14-15H,5-10,12H2,1-4H3;1-2H3
InChIKeyCMAHZLUXENXOLJ-UHFFFAOYSA-N
XLogP5.69
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate;ethane (CID 144669791) is tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate;ethane is CC.Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)n(C2CCC(F)(F)C2)n1.
What is the InChIKey of tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate;ethane?
The InChIKey is CMAHZLUXENXOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N3O2.C2H6/c1-13-11-16(24(22-13)15-5-8-19(20,21)12-15)14-6-9-23(10-7-14)17(25)26-18(2,3)4;1-2/h11,14-15H,5-10,12H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate;ethane?
tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate;ethane has a molecular weight of 399.53 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 144669791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).