(2-bromo-4-methoxyphenyl)methyl 2-amino-4-oxo-1-oxa-3-azaspiro[4.4]non-2-ene-9-carboxylate

C16H17BrN2O5 — CID 10548813

IUPAC(2-bromo-4-methoxyphenyl)methyl 2-amino-4-oxo-1-oxa-3-azaspiro[4.4]non-2-ene-9-carboxylate
SMILESCOc1ccc(COC(=O)C2CCCC23OC(N)=NC3=O)c(Br)c1
InChIInChI=1S/C16H17BrN2O5/c1-22-10-5-4-9(12(17)7-10)8-23-13(20)11-3-2-6-16(11)14(21)19-15(18)24-16/h4-5,7,11H,2-3,6,8H2,1H3,(H2,18,19,21)
InChIKeyPRJAHPUEZKNIOA-UHFFFAOYSA-N
MW397.23 g/mol
LogP1.91
Rot. Bonds4

About (2-bromo-4-methoxyphenyl)methyl 2-amino-4-oxo-1-oxa-3-azaspiro[4.4]non-2-ene-9-carboxylate

(2-bromo-4-methoxyphenyl)methyl 2-amino-4-oxo-1-oxa-3-azaspiro[4.4]non-2-ene-9-carboxylate (PubChem CID 10548813) has the molecular formula C16H17BrN2O5 and a molecular weight of 397.23 g/mol. Its IUPAC name is (2-bromo-4-methoxyphenyl)methyl 2-amino-4-oxo-1-oxa-3-azaspiro[4.4]non-2-ene-9-carboxylate.

Molecular Properties

Compound Name(2-bromo-4-methoxyphenyl)methyl 2-amino-4-oxo-1-oxa-3-azaspiro[4.4]non-2-ene-9-carboxylate
PubChem CID10548813
Molecular FormulaC16H17BrN2O5
Molecular Weight397.23 g/mol
Exact Mass396.03
IUPAC Name(2-bromo-4-methoxyphenyl)methyl 2-amino-4-oxo-1-oxa-3-azaspiro[4.4]non-2-ene-9-carboxylate
SMILESCOc1ccc(COC(=O)C2CCCC23OC(N)=NC3=O)c(Br)c1
InChIInChI=1S/C16H17BrN2O5/c1-22-10-5-4-9(12(17)7-10)8-23-13(20)11-3-2-6-16(11)14(21)19-15(18)24-16/h4-5,7,11H,2-3,6,8H2,1H3,(H2,18,19,21)
InChIKeyPRJAHPUEZKNIOA-UHFFFAOYSA-N
XLogP1.91
TPSA100.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methoxyphenyl)methyl 2-amino-4-oxo-1-oxa-3-azaspiro[4.4]non-2-ene-9-carboxylate?
The IUPAC name of (2-bromo-4-methoxyphenyl)methyl 2-amino-4-oxo-1-oxa-3-azaspiro[4.4]non-2-ene-9-carboxylate (CID 10548813) is (2-bromo-4-methoxyphenyl)methyl 2-amino-4-oxo-1-oxa-3-azaspiro[4.4]non-2-ene-9-carboxylate.
What is the SMILES notation for (2-bromo-4-methoxyphenyl)methyl 2-amino-4-oxo-1-oxa-3-azaspiro[4.4]non-2-ene-9-carboxylate?
The canonical SMILES for (2-bromo-4-methoxyphenyl)methyl 2-amino-4-oxo-1-oxa-3-azaspiro[4.4]non-2-ene-9-carboxylate is COc1ccc(COC(=O)C2CCCC23OC(N)=NC3=O)c(Br)c1.
What is the InChIKey of (2-bromo-4-methoxyphenyl)methyl 2-amino-4-oxo-1-oxa-3-azaspiro[4.4]non-2-ene-9-carboxylate?
The InChIKey is PRJAHPUEZKNIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O5/c1-22-10-5-4-9(12(17)7-10)8-23-13(20)11-3-2-6-16(11)14(21)19-15(18)24-16/h4-5,7,11H,2-3,6,8H2,1H3,(H2,18,19,21).
What are the key properties of (2-bromo-4-methoxyphenyl)methyl 2-amino-4-oxo-1-oxa-3-azaspiro[4.4]non-2-ene-9-carboxylate?
(2-bromo-4-methoxyphenyl)methyl 2-amino-4-oxo-1-oxa-3-azaspiro[4.4]non-2-ene-9-carboxylate has a molecular weight of 397.23 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methoxyphenyl)methyl 2-amino-4-oxo-1-oxa-3-azaspiro[4.4]non-2-ene-9-carboxylate is sourced from PubChem (CID 10548813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).