tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate

C12H23NO3 — CID 68759266

IUPACtert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate
SMILESCC(CO)CC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23NO3/c1-9(8-14)5-10-6-13(7-10)11(15)16-12(2,3)4/h9-10,14H,5-8H2,1-4H3
InChIKeySTPPREIXYBFQMR-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.87
Rot. Bonds3

About tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate

tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate (PubChem CID 68759266) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate
PubChem CID68759266
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate
SMILESCC(CO)CC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23NO3/c1-9(8-14)5-10-6-13(7-10)11(15)16-12(2,3)4/h9-10,14H,5-8H2,1-4H3
InChIKeySTPPREIXYBFQMR-UHFFFAOYSA-N
XLogP1.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2R)-2-amino-3-hydroxypropyl]azetidine-1-carboxylate
CID 166149628
tert-butyl 3-[(2S)-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]propyl]azetidine-1-carboxylate
CID 164639429
tert-butyl 3-(3-hydroxy-2-methylpropyl)-4-oxopiperidine-1-carboxylate
CID 114451390
tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane
CID 174865943
tert-butyl 4-(5-hydroxy-4-methylpentan-2-yl)piperidine-1-carboxylate
CID 142325179
tert-butyl 3-(1-chloroethyl)azetidine-1-carboxylate
CID 71633200
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
tert-butyl 3-(1-amino-2-hydroxyethyl)azetidine-1-carboxylate
CID 83910033
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
CID 118006982
tert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 166756850
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate (CID 68759266) is tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate is CC(CO)CC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate?
The InChIKey is STPPREIXYBFQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(8-14)5-10-6-13(7-10)11(15)16-12(2,3)4/h9-10,14H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate?
tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate is sourced from PubChem (CID 68759266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).