tert-butyl 3-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3,5-dimethylphenyl]azetidine-1-carboxylate

C21H32N2O3 — CID 170736467

IUPACtert-butyl 3-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3,5-dimethylphenyl]azetidine-1-carboxylate
SMILESCc1cc(C2CN(C(=O)OC(C)(C)C)C2)cc(C)c1CN1CC(C)(O)C1
InChIInChI=1S/C21H32N2O3/c1-14-7-16(17-9-23(10-17)19(24)26-20(3,4)5)8-15(2)18(14)11-22-12-21(6,25)13-22/h7-8,17,25H,9-13H2,1-6H3
InChIKeySJPZCEYWVKBPHE-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.20
Rot. Bonds3

About tert-butyl 3-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3,5-dimethylphenyl]azetidine-1-carboxylate

tert-butyl 3-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3,5-dimethylphenyl]azetidine-1-carboxylate (PubChem CID 170736467) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is tert-butyl 3-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3,5-dimethylphenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3,5-dimethylphenyl]azetidine-1-carboxylate
PubChem CID170736467
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Nametert-butyl 3-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3,5-dimethylphenyl]azetidine-1-carboxylate
SMILESCc1cc(C2CN(C(=O)OC(C)(C)C)C2)cc(C)c1CN1CC(C)(O)C1
InChIInChI=1S/C21H32N2O3/c1-14-7-16(17-9-23(10-17)19(24)26-20(3,4)5)8-15(2)18(14)11-22-12-21(6,25)13-22/h7-8,17,25H,9-13H2,1-6H3
InChIKeySJPZCEYWVKBPHE-UHFFFAOYSA-N
XLogP3.20
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3,5-dimethylphenyl]azetidine-1-carboxylate with MolForge

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Related Compounds

methyl 1-[[2,6-dimethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate
CID 166534769
tert-butyl 3-(3-hydroxy-3-methylazetidin-1-yl)azetidine-1-carboxylate
CID 59605621
tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
CID 169498563
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl 3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172645418
tert-butyl 3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644989
tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190
tert-butyl 3-(5-ethyl-3-pyridinyl)azetidine-1-carboxylate
CID 140928431
tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 97178628
tert-butyl 3-(4-nitrosophenyl)azetidine-1-carboxylate
CID 177364546
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3,5-dimethylphenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3,5-dimethylphenyl]azetidine-1-carboxylate (CID 170736467) is tert-butyl 3-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3,5-dimethylphenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3,5-dimethylphenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3,5-dimethylphenyl]azetidine-1-carboxylate is Cc1cc(C2CN(C(=O)OC(C)(C)C)C2)cc(C)c1CN1CC(C)(O)C1.
What is the InChIKey of tert-butyl 3-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3,5-dimethylphenyl]azetidine-1-carboxylate?
The InChIKey is SJPZCEYWVKBPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-14-7-16(17-9-23(10-17)19(24)26-20(3,4)5)8-15(2)18(14)11-22-12-21(6,25)13-22/h7-8,17,25H,9-13H2,1-6H3.
What are the key properties of tert-butyl 3-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3,5-dimethylphenyl]azetidine-1-carboxylate?
tert-butyl 3-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3,5-dimethylphenyl]azetidine-1-carboxylate has a molecular weight of 360.50 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3,5-dimethylphenyl]azetidine-1-carboxylate is sourced from PubChem (CID 170736467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).