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

C18H23BrN2O3 — CID 56595802

IUPAC3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxamide
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC2(CCC(C(N)=O)CC2)OC1=O
InChIInChI=1S/C18H23BrN2O3/c1-12(13-2-4-15(19)5-3-13)21-11-10-18(24-17(21)23)8-6-14(7-9-18)16(20)22/h2-5,12,14H,6-11H2,1H3,(H2,20,22)/t12-,14?,18?/m0/s1
InChIKeyCRFPSSYIUWTBJC-DTVQEZCTSA-N
MW395.30 g/mol
LogP3.77
Rot. Bonds3

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

3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 56595802) has the molecular formula C18H23BrN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound Name3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxamide
PubChem CID56595802
Molecular FormulaC18H23BrN2O3
Molecular Weight395.30 g/mol
Exact Mass394.09
IUPAC Name3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxamide
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC2(CCC(C(N)=O)CC2)OC1=O
InChIInChI=1S/C18H23BrN2O3/c1-12(13-2-4-15(19)5-3-13)21-11-10-18(24-17(21)23)8-6-14(7-9-18)16(20)22/h2-5,12,14H,6-11H2,1H3,(H2,20,22)/t12-,14?,18?/m0/s1
InChIKeyCRFPSSYIUWTBJC-DTVQEZCTSA-N
XLogP3.77
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-[(S)-1-(4-Bromo-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 56595752
3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylic acid
CID 67996189
3-[(S)-(4-Bromo-phenyl)-cyclopropyl-methyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67996364
ethyl 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate
CID 67996456
tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methyl]carbamate
CID 163259775
tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]methyl]carbamate
CID 163259816
[4-[[1-(4-Bromophenyl)-1,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl] carbamate
CID 175476423
Tert-butyl 4-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]piperidine-1-carboxylate
CID 55990750
Methyl 6-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-6-oxohexanoate
CID 46099758
3-[(6R)-3-[(1S)-1-(4-bromophenyl)propyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide
CID 58109479
3-((R)-3-((S)-1-(4-bromophenyl)ethyl)-2-oxo-6-phenyl-1,3-oxazinan-6-yl)propanamide
CID 59635801
3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide
CID 66600447

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-carboxamide?
The IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxamide (CID 56595802) is 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for 3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxamide is C[C@@H](c1ccc(Br)cc1)N1CCC2(CCC(C(N)=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-carboxamide?
The InChIKey is CRFPSSYIUWTBJC-DTVQEZCTSA-N. The full InChI is InChI=1S/C18H23BrN2O3/c1-12(13-2-4-15(19)5-3-13)21-11-10-18(24-17(21)23)8-6-14(7-9-18)16(20)22/h2-5,12,14H,6-11H2,1H3,(H2,20,22)/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-carboxamide?
3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 395.30 g/mol, XLogP of 3.77, 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-carboxamide is sourced from PubChem (CID 56595802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).