ethyl 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate

C20H26BrNO4 — CID 67996456

IUPACethyl 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)CCN([C@@H](C)c1ccc(Br)cc1)C(=O)O2
InChIInChI=1S/C20H26BrNO4/c1-3-25-18(23)16-8-10-20(11-9-16)12-13-22(19(24)26-20)14(2)15-4-6-17(21)7-5-15/h4-7,14,16H,3,8-13H2,1-2H3/t14-,16?,20?/m0/s1
InChIKeyYRGZOCLCGCHBIR-GPWPYBQESA-N
MW424.34 g/mol
LogP4.84
Rot. Bonds4

About ethyl 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate

ethyl 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate (PubChem CID 67996456) has the molecular formula C20H26BrNO4 and a molecular weight of 424.34 g/mol. Its IUPAC name is ethyl 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate
PubChem CID67996456
Molecular FormulaC20H26BrNO4
Molecular Weight424.34 g/mol
Exact Mass423.10
IUPAC Nameethyl 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)CCN([C@@H](C)c1ccc(Br)cc1)C(=O)O2
InChIInChI=1S/C20H26BrNO4/c1-3-25-18(23)16-8-10-20(11-9-16)12-13-22(19(24)26-20)14(2)15-4-6-17(21)7-5-15/h4-7,14,16H,3,8-13H2,1-2H3/t14-,16?,20?/m0/s1
InChIKeyYRGZOCLCGCHBIR-GPWPYBQESA-N
XLogP4.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of ethyl 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate (CID 67996456) is ethyl 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for ethyl 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for ethyl 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate is CCOC(=O)C1CCC2(CC1)CCN([C@@H](C)c1ccc(Br)cc1)C(=O)O2.
What is the InChIKey of ethyl 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate?
The InChIKey is YRGZOCLCGCHBIR-GPWPYBQESA-N. The full InChI is InChI=1S/C20H26BrNO4/c1-3-25-18(23)16-8-10-20(11-9-16)12-13-22(19(24)26-20)14(2)15-4-6-17(21)7-5-15/h4-7,14,16H,3,8-13H2,1-2H3/t14-,16?,20?/m0/s1.
What are the key properties of ethyl 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate?
ethyl 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate has a molecular weight of 424.34 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 67996456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).