(3R,4S)-1-benzoyl-3-(1-ethoxyethoxy)-4-phenylazetidin-2-one

C20H21NO4 — CID 10969830

IUPAC(3R,4S)-1-benzoyl-3-(1-ethoxyethoxy)-4-phenylazetidin-2-one
SMILESCCOC(C)O[C@H]1C(=O)N(C(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C20H21NO4/c1-3-24-14(2)25-18-17(15-10-6-4-7-11-15)21(20(18)23)19(22)16-12-8-5-9-13-16/h4-14,17-18H,3H2,1-2H3/t14?,17-,18+/m0/s1
InChIKeyXSYLUBKWRZCOQP-CXRLMVSZSA-N
MW339.39 g/mol
LogP3.18
Rot. Bonds6

About (3R,4S)-1-benzoyl-3-(1-ethoxyethoxy)-4-phenylazetidin-2-one

(3R,4S)-1-benzoyl-3-(1-ethoxyethoxy)-4-phenylazetidin-2-one (PubChem CID 10969830) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3R,4S)-1-benzoyl-3-(1-ethoxyethoxy)-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzoyl-3-(1-ethoxyethoxy)-4-phenylazetidin-2-one
PubChem CID10969830
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(3R,4S)-1-benzoyl-3-(1-ethoxyethoxy)-4-phenylazetidin-2-one
SMILESCCOC(C)O[C@H]1C(=O)N(C(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C20H21NO4/c1-3-24-14(2)25-18-17(15-10-6-4-7-11-15)21(20(18)23)19(22)16-12-8-5-9-13-16/h4-14,17-18H,3H2,1-2H3/t14?,17-,18+/m0/s1
InChIKeyXSYLUBKWRZCOQP-CXRLMVSZSA-N
XLogP3.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzoyl-3-(1-ethoxyethoxy)-4-phenylazetidin-2-one?
The IUPAC name of (3R,4S)-1-benzoyl-3-(1-ethoxyethoxy)-4-phenylazetidin-2-one (CID 10969830) is (3R,4S)-1-benzoyl-3-(1-ethoxyethoxy)-4-phenylazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzoyl-3-(1-ethoxyethoxy)-4-phenylazetidin-2-one?
The canonical SMILES for (3R,4S)-1-benzoyl-3-(1-ethoxyethoxy)-4-phenylazetidin-2-one is CCOC(C)O[C@H]1C(=O)N(C(=O)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-1-benzoyl-3-(1-ethoxyethoxy)-4-phenylazetidin-2-one?
The InChIKey is XSYLUBKWRZCOQP-CXRLMVSZSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-24-14(2)25-18-17(15-10-6-4-7-11-15)21(20(18)23)19(22)16-12-8-5-9-13-16/h4-14,17-18H,3H2,1-2H3/t14?,17-,18+/m0/s1.
What are the key properties of (3R,4S)-1-benzoyl-3-(1-ethoxyethoxy)-4-phenylazetidin-2-one?
(3R,4S)-1-benzoyl-3-(1-ethoxyethoxy)-4-phenylazetidin-2-one has a molecular weight of 339.39 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzoyl-3-(1-ethoxyethoxy)-4-phenylazetidin-2-one is sourced from PubChem (CID 10969830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).