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

C16H22F2IN3O2 — CID 90292797

IUPACtert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(I)nn2C2CCC(F)(F)C2)C1
InChIInChI=1S/C16H22F2IN3O2/c1-15(2,3)24-14(23)21-8-10(9-21)12-6-13(19)20-22(12)11-4-5-16(17,18)7-11/h6,10-11H,4-5,7-9H2,1-3H3
InChIKeyRLUHPSWRQXNLEA-UHFFFAOYSA-N
MW453.27 g/mol
LogP4.18
Rot. Bonds2

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

tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylate (PubChem CID 90292797) has the molecular formula C16H22F2IN3O2 and a molecular weight of 453.27 g/mol. Its IUPAC name is tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylate
PubChem CID90292797
Molecular FormulaC16H22F2IN3O2
Molecular Weight453.27 g/mol
Exact Mass453.07
IUPAC Nametert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(I)nn2C2CCC(F)(F)C2)C1
InChIInChI=1S/C16H22F2IN3O2/c1-15(2,3)24-14(23)21-8-10(9-21)12-6-13(19)20-22(12)11-4-5-16(17,18)7-11/h6,10-11H,4-5,7-9H2,1-3H3
InChIKeyRLUHPSWRQXNLEA-UHFFFAOYSA-N
XLogP4.18
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.27
LogP ≤ 54.18
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 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylate (CID 90292797) is tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cc(I)nn2C2CCC(F)(F)C2)C1.
What is the InChIKey of tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylate?
The InChIKey is RLUHPSWRQXNLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2IN3O2/c1-15(2,3)24-14(23)21-8-10(9-21)12-6-13(19)20-22(12)11-4-5-16(17,18)7-11/h6,10-11H,4-5,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylate?
tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylate has a molecular weight of 453.27 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylate is sourced from PubChem (CID 90292797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).