butan-2-yl 3-oxoazetidine-1-carboxylate

C8H13NO3 — CID 172738538

IUPACbutan-2-yl 3-oxoazetidine-1-carboxylate
SMILESCCC(C)OC(=O)N1CC(=O)C1
InChIInChI=1S/C8H13NO3/c1-3-6(2)12-8(11)9-4-7(10)5-9/h6H,3-5H2,1-2H3
InChIKeyITUWLMVDVCQOEW-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.81
Rot. Bonds2

About butan-2-yl 3-oxoazetidine-1-carboxylate

butan-2-yl 3-oxoazetidine-1-carboxylate (PubChem CID 172738538) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is butan-2-yl 3-oxoazetidine-1-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 3-oxoazetidine-1-carboxylate
PubChem CID172738538
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namebutan-2-yl 3-oxoazetidine-1-carboxylate
SMILESCCC(C)OC(=O)N1CC(=O)C1
InChIInChI=1S/C8H13NO3/c1-3-6(2)12-8(11)9-4-7(10)5-9/h6H,3-5H2,1-2H3
InChIKeyITUWLMVDVCQOEW-UHFFFAOYSA-N
XLogP0.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-oxoazetidine-1-carboxylate?
The IUPAC name of butan-2-yl 3-oxoazetidine-1-carboxylate (CID 172738538) is butan-2-yl 3-oxoazetidine-1-carboxylate.
What is the SMILES notation for butan-2-yl 3-oxoazetidine-1-carboxylate?
The canonical SMILES for butan-2-yl 3-oxoazetidine-1-carboxylate is CCC(C)OC(=O)N1CC(=O)C1.
What is the InChIKey of butan-2-yl 3-oxoazetidine-1-carboxylate?
The InChIKey is ITUWLMVDVCQOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-6(2)12-8(11)9-4-7(10)5-9/h6H,3-5H2,1-2H3.
What are the key properties of butan-2-yl 3-oxoazetidine-1-carboxylate?
butan-2-yl 3-oxoazetidine-1-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-oxoazetidine-1-carboxylate is sourced from PubChem (CID 172738538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).