tert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate

C21H21NO5 — CID 146032902

IUPACtert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H21NO5/c1-21(2,3)27-20(25)22-16(14-10-6-4-7-11-14)17(18(22)23)26-19(24)15-12-8-5-9-13-15/h4-13,16-17H,1-3H3/t16-,17-/m0/s1
InChIKeyFHIIANSXYWCQKH-IRXDYDNUSA-N
MW367.40 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate

tert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate (PubChem CID 146032902) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate
PubChem CID146032902
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Nametert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H21NO5/c1-21(2,3)27-20(25)22-16(14-10-6-4-7-11-14)17(18(22)23)26-19(24)15-12-8-5-9-13-15/h4-13,16-17H,1-3H3/t16-,17-/m0/s1
InChIKeyFHIIANSXYWCQKH-IRXDYDNUSA-N
XLogP3.73
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(2-methoxypropan-2-yloxy)-2-oxo-4-phenylazetidine-1-carboxylate
CID 11988555
tert-butyl (4S)-3-(2-methoxypropan-2-yloxy)-2-oxo-4-phenylazetidine-1-carboxylate
CID 143371339
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 67735629
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl (3S,5R)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate
CID 167017836
tert-butyl (3S,4S)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate
CID 154642067
tert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
CID 86596335
tert-butyl 3-oxo-2-phenyl-2H-indole-1-carboxylate
CID 141389257
CID 162139404
CID 162139404
1-benzoyl-4-phenyl-3-triethylsilyloxyazetidin-2-one
CID 15215130

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate (CID 146032902) is tert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate?
The InChIKey is FHIIANSXYWCQKH-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H21NO5/c1-21(2,3)27-20(25)22-16(14-10-6-4-7-11-14)17(18(22)23)26-19(24)15-12-8-5-9-13-15/h4-13,16-17H,1-3H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate?
tert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate is sourced from PubChem (CID 146032902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).