tert-butyl (2S)-3-(benzoyloxymethyl)-2-methylazetidine-1-carboxylate

C17H23NO4 — CID 162418869

IUPACtert-butyl (2S)-3-(benzoyloxymethyl)-2-methylazetidine-1-carboxylate
SMILESC[C@H]1C(COC(=O)c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-12-14(10-18(12)16(20)22-17(2,3)4)11-21-15(19)13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3/t12-,14?/m0/s1
InChIKeyUWYCYKLLQXQVEB-NBFOIZRFSA-N
MW305.37 g/mol
LogP3.10
Rot. Bonds3

About tert-butyl (2S)-3-(benzoyloxymethyl)-2-methylazetidine-1-carboxylate

tert-butyl (2S)-3-(benzoyloxymethyl)-2-methylazetidine-1-carboxylate (PubChem CID 162418869) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl (2S)-3-(benzoyloxymethyl)-2-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(benzoyloxymethyl)-2-methylazetidine-1-carboxylate
PubChem CID162418869
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametert-butyl (2S)-3-(benzoyloxymethyl)-2-methylazetidine-1-carboxylate
SMILESC[C@H]1C(COC(=O)c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-12-14(10-18(12)16(20)22-17(2,3)4)11-21-15(19)13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3/t12-,14?/m0/s1
InChIKeyUWYCYKLLQXQVEB-NBFOIZRFSA-N
XLogP3.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(benzoyloxymethyl)-2-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-3-(benzoyloxymethyl)-2-methylazetidine-1-carboxylate (CID 162418869) is tert-butyl (2S)-3-(benzoyloxymethyl)-2-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-3-(benzoyloxymethyl)-2-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-3-(benzoyloxymethyl)-2-methylazetidine-1-carboxylate is C[C@H]1C(COC(=O)c2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-(benzoyloxymethyl)-2-methylazetidine-1-carboxylate?
The InChIKey is UWYCYKLLQXQVEB-NBFOIZRFSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12-14(10-18(12)16(20)22-17(2,3)4)11-21-15(19)13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3/t12-,14?/m0/s1.
What are the key properties of tert-butyl (2S)-3-(benzoyloxymethyl)-2-methylazetidine-1-carboxylate?
tert-butyl (2S)-3-(benzoyloxymethyl)-2-methylazetidine-1-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(benzoyloxymethyl)-2-methylazetidine-1-carboxylate is sourced from PubChem (CID 162418869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).