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

C20H26BrNO4 — CID 77394129

IUPACethyl 3-[1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)CCN(C(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
InChIKeyYRGZOCLCGCHBIR-UHFFFAOYSA-N
MW424.34 g/mol
LogP4.84
Rot. Bonds4

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

ethyl 3-[1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate (PubChem CID 77394129) has the molecular formula C20H26BrNO4 and a molecular weight of 424.34 g/mol. Its IUPAC name is ethyl 3-[1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate
PubChem CID77394129
Molecular FormulaC20H26BrNO4
Molecular Weight424.34 g/mol
Exact Mass423.10
IUPAC Nameethyl 3-[1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)CCN(C(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
InChIKeyYRGZOCLCGCHBIR-UHFFFAOYSA-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

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

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Related Compounds

9-[amino(hydroxy)methyl]-3-[1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 77454703
3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 162243349
3-[(1S)-1-(4-aminophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 70652584
9-hydroxy-3-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996624
3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 56595757
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide
CID 70933267
9-hydroxy-3-[1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 123341907
ethyl 1-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxylate
CID 60561773
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid
CID 58109735
9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 160709287
3-[3-[1-(4-bromophenyl)ethyl]-6-ethyl-2-oxo-1,3-oxazinan-6-yl]propyl methanesulfonate
CID 91091279
benzene;3-[1-(4-bromophenyl)ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 143755290

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of ethyl 3-[1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate (CID 77394129) is ethyl 3-[1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for ethyl 3-[1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for ethyl 3-[1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate is CCOC(=O)C1CCC2(CC1)CCN(C(C)c1ccc(Br)cc1)C(=O)O2.
What is the InChIKey of ethyl 3-[1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate?
The InChIKey is YRGZOCLCGCHBIR-UHFFFAOYSA-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.
What are the key properties of ethyl 3-[1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate?
ethyl 3-[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-[1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 77394129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).