2-O-benzyl 1-O-tert-butyl (2S)-4-oxoazetidine-1,2-dicarboxylate

C16H19NO5 — CID 11001235

IUPAC2-O-benzyl 1-O-tert-butyl (2S)-4-oxoazetidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO5/c1-16(2,3)22-15(20)17-12(9-13(17)18)14(19)21-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyOLXAPCABGTUANL-LBPRGKRZSA-N
MW305.33 g/mol
LogP2.27
Rot. Bonds3

About 2-O-benzyl 1-O-tert-butyl (2S)-4-oxoazetidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S)-4-oxoazetidine-1,2-dicarboxylate (PubChem CID 11001235) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S)-4-oxoazetidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S)-4-oxoazetidine-1,2-dicarboxylate
PubChem CID11001235
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S)-4-oxoazetidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO5/c1-16(2,3)22-15(20)17-12(9-13(17)18)14(19)21-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyOLXAPCABGTUANL-LBPRGKRZSA-N
XLogP2.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-4-oxoazetidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-4-oxoazetidine-1,2-dicarboxylate (CID 11001235) is 2-O-benzyl 1-O-tert-butyl (2S)-4-oxoazetidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S)-4-oxoazetidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S)-4-oxoazetidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C(=O)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S)-4-oxoazetidine-1,2-dicarboxylate?
The InChIKey is OLXAPCABGTUANL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19NO5/c1-16(2,3)22-15(20)17-12(9-13(17)18)14(19)21-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S)-4-oxoazetidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S)-4-oxoazetidine-1,2-dicarboxylate has a molecular weight of 305.33 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S)-4-oxoazetidine-1,2-dicarboxylate is sourced from PubChem (CID 11001235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).