ethyl 7-[(2-acetyloxybenzoyl)oxymethyl]-3,3-dimethyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate

C20H25NO7 — CID 146680777

IUPACethyl 7-[(2-acetyloxybenzoyl)oxymethyl]-3,3-dimethyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate
SMILESCCOC(=O)C12CC(COC(=O)c3ccccc3OC(C)=O)N1OC(C)(C)C2
InChIInChI=1S/C20H25NO7/c1-5-25-18(24)20-10-14(21(20)28-19(3,4)12-20)11-26-17(23)15-8-6-7-9-16(15)27-13(2)22/h6-9,14H,5,10-12H2,1-4H3
InChIKeySNFAGERNLBQVOY-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.26
Rot. Bonds6

About ethyl 7-[(2-acetyloxybenzoyl)oxymethyl]-3,3-dimethyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate

ethyl 7-[(2-acetyloxybenzoyl)oxymethyl]-3,3-dimethyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate (PubChem CID 146680777) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is ethyl 7-[(2-acetyloxybenzoyl)oxymethyl]-3,3-dimethyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(2-acetyloxybenzoyl)oxymethyl]-3,3-dimethyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate
PubChem CID146680777
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Nameethyl 7-[(2-acetyloxybenzoyl)oxymethyl]-3,3-dimethyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate
SMILESCCOC(=O)C12CC(COC(=O)c3ccccc3OC(C)=O)N1OC(C)(C)C2
InChIInChI=1S/C20H25NO7/c1-5-25-18(24)20-10-14(21(20)28-19(3,4)12-20)11-26-17(23)15-8-6-7-9-16(15)27-13(2)22/h6-9,14H,5,10-12H2,1-4H3
InChIKeySNFAGERNLBQVOY-UHFFFAOYSA-N
XLogP2.26
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2-acetyloxybenzoyl)oxymethyl]-3,3-dimethyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate?
The IUPAC name of ethyl 7-[(2-acetyloxybenzoyl)oxymethyl]-3,3-dimethyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate (CID 146680777) is ethyl 7-[(2-acetyloxybenzoyl)oxymethyl]-3,3-dimethyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate.
What is the SMILES notation for ethyl 7-[(2-acetyloxybenzoyl)oxymethyl]-3,3-dimethyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate?
The canonical SMILES for ethyl 7-[(2-acetyloxybenzoyl)oxymethyl]-3,3-dimethyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate is CCOC(=O)C12CC(COC(=O)c3ccccc3OC(C)=O)N1OC(C)(C)C2.
What is the InChIKey of ethyl 7-[(2-acetyloxybenzoyl)oxymethyl]-3,3-dimethyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate?
The InChIKey is SNFAGERNLBQVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO7/c1-5-25-18(24)20-10-14(21(20)28-19(3,4)12-20)11-26-17(23)15-8-6-7-9-16(15)27-13(2)22/h6-9,14H,5,10-12H2,1-4H3.
What are the key properties of ethyl 7-[(2-acetyloxybenzoyl)oxymethyl]-3,3-dimethyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate?
ethyl 7-[(2-acetyloxybenzoyl)oxymethyl]-3,3-dimethyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2-acetyloxybenzoyl)oxymethyl]-3,3-dimethyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate is sourced from PubChem (CID 146680777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).