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

C18H22BrNO4 — CID 67996189

IUPAC3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylic acid
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC2(CCC(C(=O)O)CC2)OC1=O
InChIInChI=1S/C18H22BrNO4/c1-12(13-2-4-15(19)5-3-13)20-11-10-18(24-17(20)23)8-6-14(7-9-18)16(21)22/h2-5,12,14H,6-11H2,1H3,(H,21,22)/t12-,14?,18?/m0/s1
InChIKeyNEDWAWLPLVOMOH-DTVQEZCTSA-N
MW396.28 g/mol
LogP4.37
Rot. Bonds3

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

3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 67996189) has the molecular formula C18H22BrNO4 and a molecular weight of 396.28 g/mol. Its IUPAC name is 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylic acid
PubChem CID67996189
Molecular FormulaC18H22BrNO4
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Name3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylic acid
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC2(CCC(C(=O)O)CC2)OC1=O
InChIInChI=1S/C18H22BrNO4/c1-12(13-2-4-15(19)5-3-13)20-11-10-18(24-17(20)23)8-6-14(7-9-18)16(21)22/h2-5,12,14H,6-11H2,1H3,(H,21,22)/t12-,14?,18?/m0/s1
InChIKeyNEDWAWLPLVOMOH-DTVQEZCTSA-N
XLogP4.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylic acid?
The IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylic acid (CID 67996189) is 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylic acid.
What is the SMILES notation for 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylic acid?
The canonical SMILES for 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylic acid is C[C@@H](c1ccc(Br)cc1)N1CCC2(CCC(C(=O)O)CC2)OC1=O.
What is the InChIKey of 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylic acid?
The InChIKey is NEDWAWLPLVOMOH-DTVQEZCTSA-N. The full InChI is InChI=1S/C18H22BrNO4/c1-12(13-2-4-15(19)5-3-13)20-11-10-18(24-17(20)23)8-6-14(7-9-18)16(21)22/h2-5,12,14H,6-11H2,1H3,(H,21,22)/t12-,14?,18?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylic acid?
3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 396.28 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 67996189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).