2-[(3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenylazetidin-1-yl]-2-oxoethanethial

C15H17NO4S — CID 18397610

IUPAC2-[(3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenylazetidin-1-yl]-2-oxoethanethial
SMILESCCOC(C)O[C@H]1C(=O)N(C(=O)C=S)[C@H]1c1ccccc1
InChIInChI=1S/C15H17NO4S/c1-3-19-10(2)20-14-13(11-7-5-4-6-8-11)16(15(14)18)12(17)9-21/h4-10,13-14H,3H2,1-2H3/t10?,13-,14+/m0/s1
InChIKeyUHCGWAHHQGQNTN-INPHSSGZSA-N
MW307.37 g/mol
LogP1.86
Rot. Bonds6

About 2-[(3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenylazetidin-1-yl]-2-oxoethanethial

2-[(3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenylazetidin-1-yl]-2-oxoethanethial (PubChem CID 18397610) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenylazetidin-1-yl]-2-oxoethanethial.

Molecular Properties

Compound Name2-[(3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenylazetidin-1-yl]-2-oxoethanethial
PubChem CID18397610
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name2-[(3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenylazetidin-1-yl]-2-oxoethanethial
SMILESCCOC(C)O[C@H]1C(=O)N(C(=O)C=S)[C@H]1c1ccccc1
InChIInChI=1S/C15H17NO4S/c1-3-19-10(2)20-14-13(11-7-5-4-6-8-11)16(15(14)18)12(17)9-21/h4-10,13-14H,3H2,1-2H3/t10?,13-,14+/m0/s1
InChIKeyUHCGWAHHQGQNTN-INPHSSGZSA-N
XLogP1.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenylazetidin-1-yl]-2-oxoethanethial?
The IUPAC name of 2-[(3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenylazetidin-1-yl]-2-oxoethanethial (CID 18397610) is 2-[(3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenylazetidin-1-yl]-2-oxoethanethial.
What is the SMILES notation for 2-[(3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenylazetidin-1-yl]-2-oxoethanethial?
The canonical SMILES for 2-[(3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenylazetidin-1-yl]-2-oxoethanethial is CCOC(C)O[C@H]1C(=O)N(C(=O)C=S)[C@H]1c1ccccc1.
What is the InChIKey of 2-[(3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenylazetidin-1-yl]-2-oxoethanethial?
The InChIKey is UHCGWAHHQGQNTN-INPHSSGZSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-3-19-10(2)20-14-13(11-7-5-4-6-8-11)16(15(14)18)12(17)9-21/h4-10,13-14H,3H2,1-2H3/t10?,13-,14+/m0/s1.
What are the key properties of 2-[(3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenylazetidin-1-yl]-2-oxoethanethial?
2-[(3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenylazetidin-1-yl]-2-oxoethanethial has a molecular weight of 307.37 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenylazetidin-1-yl]-2-oxoethanethial is sourced from PubChem (CID 18397610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).