tert-butyl (2S)-2-methyl-3-oxoazetidine-1-carboxylate

C9H15NO3 — CID 15199114

IUPACtert-butyl (2S)-2-methyl-3-oxoazetidine-1-carboxylate
SMILESC[C@H]1C(=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO3/c1-6-7(11)5-10(6)8(12)13-9(2,3)4/h6H,5H2,1-4H3/t6-/m0/s1
InChIKeyOPQMXTJLDQEDTI-LURJTMIESA-N
MW185.22 g/mol
LogP1.19
Rot. Bonds

About tert-butyl (2S)-2-methyl-3-oxoazetidine-1-carboxylate

tert-butyl (2S)-2-methyl-3-oxoazetidine-1-carboxylate (PubChem CID 15199114) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-3-oxoazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-3-oxoazetidine-1-carboxylate
PubChem CID15199114
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nametert-butyl (2S)-2-methyl-3-oxoazetidine-1-carboxylate
SMILESC[C@H]1C(=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO3/c1-6-7(11)5-10(6)8(12)13-9(2,3)4/h6H,5H2,1-4H3/t6-/m0/s1
InChIKeyOPQMXTJLDQEDTI-LURJTMIESA-N
XLogP1.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-3-oxoazetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-methyl-3-oxoazetidine-1-carboxylate (CID 15199114) is tert-butyl (2S)-2-methyl-3-oxoazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-3-oxoazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-methyl-3-oxoazetidine-1-carboxylate is C[C@H]1C(=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-methyl-3-oxoazetidine-1-carboxylate?
The InChIKey is OPQMXTJLDQEDTI-LURJTMIESA-N. The full InChI is InChI=1S/C9H15NO3/c1-6-7(11)5-10(6)8(12)13-9(2,3)4/h6H,5H2,1-4H3/t6-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-3-oxoazetidine-1-carboxylate?
tert-butyl (2S)-2-methyl-3-oxoazetidine-1-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-3-oxoazetidine-1-carboxylate is sourced from PubChem (CID 15199114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).