tert-butyl 3-pyrazol-1-ylazetidine-1-carboxylate

C11H17N3O2 — CID 53412043

IUPACtert-butyl 3-pyrazol-1-ylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cccn2)C1
InChIInChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)13-7-9(8-13)14-6-4-5-12-14/h4-6,9H,7-8H2,1-3H3
InChIKeyRSLOPVJCESONOY-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.67
Rot. Bonds1

About tert-butyl 3-pyrazol-1-ylazetidine-1-carboxylate

tert-butyl 3-pyrazol-1-ylazetidine-1-carboxylate (PubChem CID 53412043) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is tert-butyl 3-pyrazol-1-ylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-pyrazol-1-ylazetidine-1-carboxylate
PubChem CID53412043
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Nametert-butyl 3-pyrazol-1-ylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cccn2)C1
InChIInChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)13-7-9(8-13)14-6-4-5-12-14/h4-6,9H,7-8H2,1-3H3
InChIKeyRSLOPVJCESONOY-UHFFFAOYSA-N
XLogP1.67
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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US10030012, Example 29
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-pyrazol-1-ylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-pyrazol-1-ylazetidine-1-carboxylate (CID 53412043) is tert-butyl 3-pyrazol-1-ylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-pyrazol-1-ylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-pyrazol-1-ylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cccn2)C1.
What is the InChIKey of tert-butyl 3-pyrazol-1-ylazetidine-1-carboxylate?
The InChIKey is RSLOPVJCESONOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)13-7-9(8-13)14-6-4-5-12-14/h4-6,9H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-pyrazol-1-ylazetidine-1-carboxylate?
tert-butyl 3-pyrazol-1-ylazetidine-1-carboxylate has a molecular weight of 223.28 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-pyrazol-1-ylazetidine-1-carboxylate is sourced from PubChem (CID 53412043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).