ethyl (2R,3aS,7S)-2-(3-ethoxy-3-oxopropyl)-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate

C20H25NO7 — CID 11338310

IUPACethyl (2R,3aS,7S)-2-(3-ethoxy-3-oxopropyl)-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate
SMILESCCOC(=O)CC[C@]1(C(=O)OCC)C[C@H]2C(=O)OC[C@H](c3ccccc3)N2O1
InChIInChI=1S/C20H25NO7/c1-3-25-17(22)10-11-20(19(24)26-4-2)12-15-18(23)27-13-16(21(15)28-20)14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3/t15-,16+,20+/m0/s1
InChIKeyUXGASMYEIDKREJ-RZQQEMMASA-N
MW391.42 g/mol
LogP1.94
Rot. Bonds7

About ethyl (2R,3aS,7S)-2-(3-ethoxy-3-oxopropyl)-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate

ethyl (2R,3aS,7S)-2-(3-ethoxy-3-oxopropyl)-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate (PubChem CID 11338310) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is ethyl (2R,3aS,7S)-2-(3-ethoxy-3-oxopropyl)-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3aS,7S)-2-(3-ethoxy-3-oxopropyl)-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate
PubChem CID11338310
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Nameethyl (2R,3aS,7S)-2-(3-ethoxy-3-oxopropyl)-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate
SMILESCCOC(=O)CC[C@]1(C(=O)OCC)C[C@H]2C(=O)OC[C@H](c3ccccc3)N2O1
InChIInChI=1S/C20H25NO7/c1-3-25-17(22)10-11-20(19(24)26-4-2)12-15-18(23)27-13-16(21(15)28-20)14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3/t15-,16+,20+/m0/s1
InChIKeyUXGASMYEIDKREJ-RZQQEMMASA-N
XLogP1.94
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl (2R,3aS,7S)-2-(3-ethoxy-3-oxopropyl)-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3aS,7S)-2-(3-ethoxy-3-oxopropyl)-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate?
The IUPAC name of ethyl (2R,3aS,7S)-2-(3-ethoxy-3-oxopropyl)-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate (CID 11338310) is ethyl (2R,3aS,7S)-2-(3-ethoxy-3-oxopropyl)-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3aS,7S)-2-(3-ethoxy-3-oxopropyl)-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate?
The canonical SMILES for ethyl (2R,3aS,7S)-2-(3-ethoxy-3-oxopropyl)-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate is CCOC(=O)CC[C@]1(C(=O)OCC)C[C@H]2C(=O)OC[C@H](c3ccccc3)N2O1.
What is the InChIKey of ethyl (2R,3aS,7S)-2-(3-ethoxy-3-oxopropyl)-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate?
The InChIKey is UXGASMYEIDKREJ-RZQQEMMASA-N. The full InChI is InChI=1S/C20H25NO7/c1-3-25-17(22)10-11-20(19(24)26-4-2)12-15-18(23)27-13-16(21(15)28-20)14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3/t15-,16+,20+/m0/s1.
What are the key properties of ethyl (2R,3aS,7S)-2-(3-ethoxy-3-oxopropyl)-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate?
ethyl (2R,3aS,7S)-2-(3-ethoxy-3-oxopropyl)-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3aS,7S)-2-(3-ethoxy-3-oxopropyl)-4-oxo-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate is sourced from PubChem (CID 11338310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).