tert-butyl 3-methyl-3-(2-oxopropyl)azetidine-1-carboxylate

C12H21NO3 — CID 126745334

IUPACtert-butyl 3-methyl-3-(2-oxopropyl)azetidine-1-carboxylate
SMILESCC(=O)CC1(C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO3/c1-9(14)6-12(5)7-13(8-12)10(15)16-11(2,3)4/h6-8H2,1-5H3
InChIKeyZVVWOQMIEZXFMD-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.22
Rot. Bonds2

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

tert-butyl 3-methyl-3-(2-oxopropyl)azetidine-1-carboxylate (PubChem CID 126745334) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 3-methyl-3-(2-oxopropyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-3-(2-oxopropyl)azetidine-1-carboxylate
PubChem CID126745334
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 3-methyl-3-(2-oxopropyl)azetidine-1-carboxylate
SMILESCC(=O)CC1(C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO3/c1-9(14)6-12(5)7-13(8-12)10(15)16-11(2,3)4/h6-8H2,1-5H3
InChIKeyZVVWOQMIEZXFMD-UHFFFAOYSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-(2-oxopropyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172586842
tert-butyl 3-fluoro-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 118798667
tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate
CID 58530249
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504
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CID 130003362
tert-butyl 3-amino-3-(2-oxopropyl)piperidine-1-carboxylate
CID 115047871
tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate
CID 135393346
tert-butyl (5R)-5-acetyl-5-methyl-2-oxa-7-azaspiro[3.4]octane-7-carboxylate
CID 155894181
tert-butyl (3R)-3-(methoxymethyl)-3-methylpiperidine-1-carboxylate
CID 129395641
tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
CID 174271991
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-3-(2-oxopropyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-3-(2-oxopropyl)azetidine-1-carboxylate (CID 126745334) is tert-butyl 3-methyl-3-(2-oxopropyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-3-(2-oxopropyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-3-(2-oxopropyl)azetidine-1-carboxylate is CC(=O)CC1(C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-methyl-3-(2-oxopropyl)azetidine-1-carboxylate?
The InChIKey is ZVVWOQMIEZXFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(14)6-12(5)7-13(8-12)10(15)16-11(2,3)4/h6-8H2,1-5H3.
What are the key properties of tert-butyl 3-methyl-3-(2-oxopropyl)azetidine-1-carboxylate?
tert-butyl 3-methyl-3-(2-oxopropyl)azetidine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-3-(2-oxopropyl)azetidine-1-carboxylate is sourced from PubChem (CID 126745334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).