tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate

C22H25NO4 — CID 71014923

IUPACtert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)c2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C22H25NO4/c1-22(2,3)27-21(25)23-13-18(14-23)20(24)17-9-11-19(12-10-17)26-15-16-7-5-4-6-8-16/h4-12,18H,13-15H2,1-3H3
InChIKeyWFRBYYQZFAVHPU-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.32
Rot. Bonds5

About tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate

tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate (PubChem CID 71014923) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
PubChem CID71014923
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Nametert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)c2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C22H25NO4/c1-22(2,3)27-21(25)23-13-18(14-23)20(24)17-9-11-19(12-10-17)26-15-16-7-5-4-6-8-16/h4-12,18H,13-15H2,1-3H3
InChIKeyWFRBYYQZFAVHPU-UHFFFAOYSA-N
XLogP4.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(4-phenylmethoxybenzoyl)piperidine-1-carboxylate
CID 164888367
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
tert-butyl (4R)-2,2-dimethyl-4-(4-phenylmethoxybenzoyl)-1,3-oxazolidine-3-carboxylate
CID 11101682
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate
CID 166525697
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 163247926
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
tert-butyl (1S,4S)-5-(4-phenylmethoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166525680
tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 169114013

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate (CID 71014923) is tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)c2ccc(OCc3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate?
The InChIKey is WFRBYYQZFAVHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-22(2,3)27-21(25)23-13-18(14-23)20(24)17-9-11-19(12-10-17)26-15-16-7-5-4-6-8-16/h4-12,18H,13-15H2,1-3H3.
What are the key properties of tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate?
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate is sourced from PubChem (CID 71014923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).