tert-butyl 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylate

C18H26F2IN3O2 — CID 90292736

IUPACtert-butyl 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(I)nn2C2CCC(F)(F)C2)CC1
InChIInChI=1S/C18H26F2IN3O2/c1-17(2,3)26-16(25)23-8-5-12(6-9-23)14-10-15(21)22-24(14)13-4-7-18(19,20)11-13/h10,12-13H,4-9,11H2,1-3H3
InChIKeyRCMIJUGLLKVPOZ-UHFFFAOYSA-N
MW481.33 g/mol
LogP4.96
Rot. Bonds2

About tert-butyl 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 90292736) has the molecular formula C18H26F2IN3O2 and a molecular weight of 481.33 g/mol. Its IUPAC name is tert-butyl 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylate
PubChem CID90292736
Molecular FormulaC18H26F2IN3O2
Molecular Weight481.33 g/mol
Exact Mass481.10
IUPAC Nametert-butyl 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(I)nn2C2CCC(F)(F)C2)CC1
InChIInChI=1S/C18H26F2IN3O2/c1-17(2,3)26-16(25)23-8-5-12(6-9-23)14-10-15(21)22-24(14)13-4-7-18(19,20)11-13/h10,12-13H,4-9,11H2,1-3H3
InChIKeyRCMIJUGLLKVPOZ-UHFFFAOYSA-N
XLogP4.96
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylate (CID 90292736) is tert-butyl 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(I)nn2C2CCC(F)(F)C2)CC1.
What is the InChIKey of tert-butyl 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is RCMIJUGLLKVPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2IN3O2/c1-17(2,3)26-16(25)23-8-5-12(6-9-23)14-10-15(21)22-24(14)13-4-7-18(19,20)11-13/h10,12-13H,4-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 481.33 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90292736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).