methyl (2R,3R)-1-acetyl-3-(3-ethoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate

C12H17NO6 — CID 67699176

IUPACmethyl (2R,3R)-1-acetyl-3-(3-ethoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)CC[C@H]1C(=O)N(C(C)=O)[C@H]1C(=O)OC
InChIInChI=1S/C12H17NO6/c1-4-19-9(15)6-5-8-10(12(17)18-3)13(7(2)14)11(8)16/h8,10H,4-6H2,1-3H3/t8-,10-/m1/s1
InChIKeyFQBDRSUAEARUIH-PSASIEDQSA-N
MW271.27 g/mol
LogP-0.12
Rot. Bonds5

About methyl (2R,3R)-1-acetyl-3-(3-ethoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate

methyl (2R,3R)-1-acetyl-3-(3-ethoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate (PubChem CID 67699176) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is methyl (2R,3R)-1-acetyl-3-(3-ethoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-1-acetyl-3-(3-ethoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate
PubChem CID67699176
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Namemethyl (2R,3R)-1-acetyl-3-(3-ethoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)CC[C@H]1C(=O)N(C(C)=O)[C@H]1C(=O)OC
InChIInChI=1S/C12H17NO6/c1-4-19-9(15)6-5-8-10(12(17)18-3)13(7(2)14)11(8)16/h8,10H,4-6H2,1-3H3/t8-,10-/m1/s1
InChIKeyFQBDRSUAEARUIH-PSASIEDQSA-N
XLogP-0.12
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-1-acetyl-3-(3-ethoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate?
The IUPAC name of methyl (2R,3R)-1-acetyl-3-(3-ethoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate (CID 67699176) is methyl (2R,3R)-1-acetyl-3-(3-ethoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-1-acetyl-3-(3-ethoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-1-acetyl-3-(3-ethoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate is CCOC(=O)CC[C@H]1C(=O)N(C(C)=O)[C@H]1C(=O)OC.
What is the InChIKey of methyl (2R,3R)-1-acetyl-3-(3-ethoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate?
The InChIKey is FQBDRSUAEARUIH-PSASIEDQSA-N. The full InChI is InChI=1S/C12H17NO6/c1-4-19-9(15)6-5-8-10(12(17)18-3)13(7(2)14)11(8)16/h8,10H,4-6H2,1-3H3/t8-,10-/m1/s1.
What are the key properties of methyl (2R,3R)-1-acetyl-3-(3-ethoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate?
methyl (2R,3R)-1-acetyl-3-(3-ethoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate has a molecular weight of 271.27 g/mol, XLogP of -0.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-1-acetyl-3-(3-ethoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 67699176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).