tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate

C11H19NO3 — CID 122590400

IUPACtert-butyl 3-acetyl-2-methylazetidine-1-carboxylate
SMILESCC(=O)C1CN(C(=O)OC(C)(C)C)C1C
InChIInChI=1S/C11H19NO3/c1-7-9(8(2)13)6-12(7)10(14)15-11(3,4)5/h7,9H,6H2,1-5H3
InChIKeyHZBFRRRTRBEPAN-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.83
Rot. Bonds1

About tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate

tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate (PubChem CID 122590400) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-acetyl-2-methylazetidine-1-carboxylate
PubChem CID122590400
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl 3-acetyl-2-methylazetidine-1-carboxylate
SMILESCC(=O)C1CN(C(=O)OC(C)(C)C)C1C
InChIInChI=1S/C11H19NO3/c1-7-9(8(2)13)6-12(7)10(14)15-11(3,4)5/h7,9H,6H2,1-5H3
InChIKeyHZBFRRRTRBEPAN-UHFFFAOYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 169449252
ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 178026408
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate
CID 135397248
1-O-tert-butyl 3-O-methyl (3R)-4-hydroxy-5-methylpyrrolidine-1,3-dicarboxylate
CID 18660166
tert-butyl (2S)-2-acetylaziridine-1-carboxylate
CID 125477207
2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 67119719
tert-butyl (2S,3R)-3-(hydroxymethyl)-2-methylazetidine-1-carboxylate
CID 140904862
tert-butyl (4R)-2-acetyl-4-methylpyrrolidine-1-carboxylate
CID 134421285
(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-4-carboxylic acid
CID 124710107
tert-butyl (2S,3R)-3-ethoxy-2-methylazetidine-1-carboxylate
CID 178127390

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate (CID 122590400) is tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate is CC(=O)C1CN(C(=O)OC(C)(C)C)C1C.
What is the InChIKey of tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate?
The InChIKey is HZBFRRRTRBEPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-7-9(8(2)13)6-12(7)10(14)15-11(3,4)5/h7,9H,6H2,1-5H3.
What are the key properties of tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate?
tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate is sourced from PubChem (CID 122590400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).