tert-butyl 3-[3-iodo-1-(oxolan-3-yl)pyrazol-5-yl]azetidine-1-carboxylate

C15H22IN3O3 — CID 90292752

IUPACtert-butyl 3-[3-iodo-1-(oxolan-3-yl)pyrazol-5-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(I)nn2C2CCOC2)C1
InChIInChI=1S/C15H22IN3O3/c1-15(2,3)22-14(20)18-7-10(8-18)12-6-13(16)17-19(12)11-4-5-21-9-11/h6,10-11H,4-5,7-9H2,1-3H3
InChIKeyNUNOTVUDGXAYJR-UHFFFAOYSA-N
MW419.26 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl 3-[3-iodo-1-(oxolan-3-yl)pyrazol-5-yl]azetidine-1-carboxylate

tert-butyl 3-[3-iodo-1-(oxolan-3-yl)pyrazol-5-yl]azetidine-1-carboxylate (PubChem CID 90292752) has the molecular formula C15H22IN3O3 and a molecular weight of 419.26 g/mol. Its IUPAC name is tert-butyl 3-[3-iodo-1-(oxolan-3-yl)pyrazol-5-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-iodo-1-(oxolan-3-yl)pyrazol-5-yl]azetidine-1-carboxylate
PubChem CID90292752
Molecular FormulaC15H22IN3O3
Molecular Weight419.26 g/mol
Exact Mass419.07
IUPAC Nametert-butyl 3-[3-iodo-1-(oxolan-3-yl)pyrazol-5-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(I)nn2C2CCOC2)C1
InChIInChI=1S/C15H22IN3O3/c1-15(2,3)22-14(20)18-7-10(8-18)12-6-13(16)17-19(12)11-4-5-21-9-11/h6,10-11H,4-5,7-9H2,1-3H3
InChIKeyNUNOTVUDGXAYJR-UHFFFAOYSA-N
XLogP2.78
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate
CID 90292754
tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate
CID 91576218
tert-butyl 3-methyl-5-oxo-4-[(3S)-oxolan-3-yl]piperazine-1-carboxylate
CID 86761616
tert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate
CID 67085465
tert-butyl 3-[[5-oxo-4-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl]azetidine-1-carboxylate
CID 102655664
tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate
CID 170903584
tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 87310184
tert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
CID 126849871
tert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate
CID 174050283
tert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 146646843
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 4-[6-cyano-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 162494789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-iodo-1-(oxolan-3-yl)pyrazol-5-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-iodo-1-(oxolan-3-yl)pyrazol-5-yl]azetidine-1-carboxylate (CID 90292752) is tert-butyl 3-[3-iodo-1-(oxolan-3-yl)pyrazol-5-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-iodo-1-(oxolan-3-yl)pyrazol-5-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-iodo-1-(oxolan-3-yl)pyrazol-5-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cc(I)nn2C2CCOC2)C1.
What is the InChIKey of tert-butyl 3-[3-iodo-1-(oxolan-3-yl)pyrazol-5-yl]azetidine-1-carboxylate?
The InChIKey is NUNOTVUDGXAYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22IN3O3/c1-15(2,3)22-14(20)18-7-10(8-18)12-6-13(16)17-19(12)11-4-5-21-9-11/h6,10-11H,4-5,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-[3-iodo-1-(oxolan-3-yl)pyrazol-5-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-iodo-1-(oxolan-3-yl)pyrazol-5-yl]azetidine-1-carboxylate has a molecular weight of 419.26 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-iodo-1-(oxolan-3-yl)pyrazol-5-yl]azetidine-1-carboxylate is sourced from PubChem (CID 90292752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).