tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate

C21H33NO4 — CID 134481465

IUPACtert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(CCCCCCOCc2ccccc2)C1
InChIInChI=1S/C21H33NO4/c1-20(2,3)26-19(23)22-16-21(24,17-22)13-9-4-5-10-14-25-15-18-11-7-6-8-12-18/h6-8,11-12,24H,4-5,9-10,13-17H2,1-3H3
InChIKeyPREPDOKZIYIYNZ-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.14
Rot. Bonds9

About tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate

tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate (PubChem CID 134481465) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate
PubChem CID134481465
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Nametert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(CCCCCCOCc2ccccc2)C1
InChIInChI=1S/C21H33NO4/c1-20(2,3)26-19(23)22-16-21(24,17-22)13-9-4-5-10-14-25-15-18-11-7-6-8-12-18/h6-8,11-12,24H,4-5,9-10,13-17H2,1-3H3
InChIKeyPREPDOKZIYIYNZ-UHFFFAOYSA-N
XLogP4.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 178200596
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
CID 154612846
tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate
CID 115052850
benzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate
CID 172575946
benzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate
CID 172576308
tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
CID 161023380
tert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate
CID 177188889
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-phenylmethoxyethyl)azetidine-2-carboxylic acid
CID 134128408

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate (CID 134481465) is tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(CCCCCCOCc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate?
The InChIKey is PREPDOKZIYIYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-20(2,3)26-19(23)22-16-21(24,17-22)13-9-4-5-10-14-25-15-18-11-7-6-8-12-18/h6-8,11-12,24H,4-5,9-10,13-17H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate?
tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate is sourced from PubChem (CID 134481465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).