ethyl (2R,3S)-3-ethyl-4-oxoazetidine-2-carboxylate

C8H13NO3 — CID 135039952

IUPACethyl (2R,3S)-3-ethyl-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1NC(=O)[C@H]1CC
InChIInChI=1S/C8H13NO3/c1-3-5-6(9-7(5)10)8(11)12-4-2/h5-6H,3-4H2,1-2H3,(H,9,10)/t5-,6+/m0/s1
InChIKeyXQIVJQWGMDFWKU-NTSWFWBYSA-N
MW171.20 g/mol
LogP0.07
Rot. Bonds3

About ethyl (2R,3S)-3-ethyl-4-oxoazetidine-2-carboxylate

ethyl (2R,3S)-3-ethyl-4-oxoazetidine-2-carboxylate (PubChem CID 135039952) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl (2R,3S)-3-ethyl-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-ethyl-4-oxoazetidine-2-carboxylate
PubChem CID135039952
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl (2R,3S)-3-ethyl-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1NC(=O)[C@H]1CC
InChIInChI=1S/C8H13NO3/c1-3-5-6(9-7(5)10)8(11)12-4-2/h5-6H,3-4H2,1-2H3,(H,9,10)/t5-,6+/m0/s1
InChIKeyXQIVJQWGMDFWKU-NTSWFWBYSA-N
XLogP0.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-ethyl-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-ethyl-4-oxoazetidine-2-carboxylate (CID 135039952) is ethyl (2R,3S)-3-ethyl-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-ethyl-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-ethyl-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@@H]1NC(=O)[C@H]1CC.
What is the InChIKey of ethyl (2R,3S)-3-ethyl-4-oxoazetidine-2-carboxylate?
The InChIKey is XQIVJQWGMDFWKU-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-5-6(9-7(5)10)8(11)12-4-2/h5-6H,3-4H2,1-2H3,(H,9,10)/t5-,6+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-ethyl-4-oxoazetidine-2-carboxylate?
ethyl (2R,3S)-3-ethyl-4-oxoazetidine-2-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-ethyl-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 135039952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).