tert-butyl 3-(3,3-difluoro-2-oxopropyl)azetidine-1-carboxylate

C11H17F2NO3 — CID 175258814

IUPACtert-butyl 3-(3,3-difluoro-2-oxopropyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)C(F)F)C1
InChIInChI=1S/C11H17F2NO3/c1-11(2,3)17-10(16)14-5-7(6-14)4-8(15)9(12)13/h7,9H,4-6H2,1-3H3
InChIKeyOJKXIVJOHNMQJP-UHFFFAOYSA-N
MW249.26 g/mol
LogP2.08
Rot. Bonds3

About tert-butyl 3-(3,3-difluoro-2-oxopropyl)azetidine-1-carboxylate

tert-butyl 3-(3,3-difluoro-2-oxopropyl)azetidine-1-carboxylate (PubChem CID 175258814) has the molecular formula C11H17F2NO3 and a molecular weight of 249.26 g/mol. Its IUPAC name is tert-butyl 3-(3,3-difluoro-2-oxopropyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,3-difluoro-2-oxopropyl)azetidine-1-carboxylate
PubChem CID175258814
Molecular FormulaC11H17F2NO3
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Nametert-butyl 3-(3,3-difluoro-2-oxopropyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)C(F)F)C1
InChIInChI=1S/C11H17F2NO3/c1-11(2,3)17-10(16)14-5-7(6-14)4-8(15)9(12)13/h7,9H,4-6H2,1-3H3
InChIKeyOJKXIVJOHNMQJP-UHFFFAOYSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,3-difluoro-2-oxopropyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,3-difluoro-2-oxopropyl)azetidine-1-carboxylate (CID 175258814) is tert-butyl 3-(3,3-difluoro-2-oxopropyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,3-difluoro-2-oxopropyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,3-difluoro-2-oxopropyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC(=O)C(F)F)C1.
What is the InChIKey of tert-butyl 3-(3,3-difluoro-2-oxopropyl)azetidine-1-carboxylate?
The InChIKey is OJKXIVJOHNMQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO3/c1-11(2,3)17-10(16)14-5-7(6-14)4-8(15)9(12)13/h7,9H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-(3,3-difluoro-2-oxopropyl)azetidine-1-carboxylate?
tert-butyl 3-(3,3-difluoro-2-oxopropyl)azetidine-1-carboxylate has a molecular weight of 249.26 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,3-difluoro-2-oxopropyl)azetidine-1-carboxylate is sourced from PubChem (CID 175258814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).