tert-butyl (2R,3S)-2-ethenyl-3-[(1R)-1-methoxyethyl]-4-oxoazetidine-1-carboxylate

C13H21NO4 — CID 11021471

IUPACtert-butyl (2R,3S)-2-ethenyl-3-[(1R)-1-methoxyethyl]-4-oxoazetidine-1-carboxylate
SMILESC=C[C@@H]1[C@@H]([C@@H](C)OC)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-7-9-10(8(2)17-6)11(15)14(9)12(16)18-13(3,4)5/h7-10H,1H2,2-6H3/t8-,9-,10-/m1/s1
InChIKeyFPZCBMFDPZZJJV-OPRDCNLKSA-N
MW255.31 g/mol
LogP1.97
Rot. Bonds3

About tert-butyl (2R,3S)-2-ethenyl-3-[(1R)-1-methoxyethyl]-4-oxoazetidine-1-carboxylate

tert-butyl (2R,3S)-2-ethenyl-3-[(1R)-1-methoxyethyl]-4-oxoazetidine-1-carboxylate (PubChem CID 11021471) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-ethenyl-3-[(1R)-1-methoxyethyl]-4-oxoazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-ethenyl-3-[(1R)-1-methoxyethyl]-4-oxoazetidine-1-carboxylate
PubChem CID11021471
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl (2R,3S)-2-ethenyl-3-[(1R)-1-methoxyethyl]-4-oxoazetidine-1-carboxylate
SMILESC=C[C@@H]1[C@@H]([C@@H](C)OC)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-7-9-10(8(2)17-6)11(15)14(9)12(16)18-13(3,4)5/h7-10H,1H2,2-6H3/t8-,9-,10-/m1/s1
InChIKeyFPZCBMFDPZZJJV-OPRDCNLKSA-N
XLogP1.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-ethenyl-3-[(1R)-1-methoxyethyl]-4-oxoazetidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-ethenyl-3-[(1R)-1-methoxyethyl]-4-oxoazetidine-1-carboxylate (CID 11021471) is tert-butyl (2R,3S)-2-ethenyl-3-[(1R)-1-methoxyethyl]-4-oxoazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-ethenyl-3-[(1R)-1-methoxyethyl]-4-oxoazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-ethenyl-3-[(1R)-1-methoxyethyl]-4-oxoazetidine-1-carboxylate is C=C[C@@H]1[C@@H]([C@@H](C)OC)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-2-ethenyl-3-[(1R)-1-methoxyethyl]-4-oxoazetidine-1-carboxylate?
The InChIKey is FPZCBMFDPZZJJV-OPRDCNLKSA-N. The full InChI is InChI=1S/C13H21NO4/c1-7-9-10(8(2)17-6)11(15)14(9)12(16)18-13(3,4)5/h7-10H,1H2,2-6H3/t8-,9-,10-/m1/s1.
What are the key properties of tert-butyl (2R,3S)-2-ethenyl-3-[(1R)-1-methoxyethyl]-4-oxoazetidine-1-carboxylate?
tert-butyl (2R,3S)-2-ethenyl-3-[(1R)-1-methoxyethyl]-4-oxoazetidine-1-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-ethenyl-3-[(1R)-1-methoxyethyl]-4-oxoazetidine-1-carboxylate is sourced from PubChem (CID 11021471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).