tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate

C21H25NO3 — CID 71463776

IUPACtert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cccc(OCc3ccccc3)c2)C1
InChIInChI=1S/C21H25NO3/c1-21(2,3)25-20(23)22-13-18(14-22)17-10-7-11-19(12-17)24-15-16-8-5-4-6-9-16/h4-12,18H,13-15H2,1-3H3
InChIKeySCJCVBHVQBPKFR-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.60
Rot. Bonds4

About tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate

tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate (PubChem CID 71463776) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
PubChem CID71463776
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nametert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cccc(OCc3ccccc3)c2)C1
InChIInChI=1S/C21H25NO3/c1-21(2,3)25-20(23)22-13-18(14-22)17-10-7-11-19(12-17)24-15-16-8-5-4-6-9-16/h4-12,18H,13-15H2,1-3H3
InChIKeySCJCVBHVQBPKFR-UHFFFAOYSA-N
XLogP4.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate
CID 143927612
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
CID 178043404
CID 178043404
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-phenylmethoxyphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 171082302
tert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate
CID 67517849
tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
CID 57368635
1-O-tert-butyl 3-O-methyl (3R,4S,5S)-5-hydroxy-4-[3-(methoxymethoxy)phenyl]piperidine-1,3-dicarboxylate
CID 59375299

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate (CID 71463776) is tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cccc(OCc3ccccc3)c2)C1.
What is the InChIKey of tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate?
The InChIKey is SCJCVBHVQBPKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(2,3)25-20(23)22-13-18(14-22)17-10-7-11-19(12-17)24-15-16-8-5-4-6-9-16/h4-12,18H,13-15H2,1-3H3.
What are the key properties of tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate?
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate is sourced from PubChem (CID 71463776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).