4-bromo-N-ethyl-N-(4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carbonyl)benzeneamine oxide

C24H27BrN2O6 — CID 87380618

IUPAC4-bromo-N-ethyl-N-(4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carbonyl)benzeneamine oxide
SMILESCC[N+]([O-])(C(=O)C1COC2(CCOCC2)N1C(=O)OCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C24H27BrN2O6/c1-2-27(30,20-10-8-19(25)9-11-20)22(28)21-17-33-24(12-14-31-15-13-24)26(21)23(29)32-16-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3
InChIKeyHRUBQVPCSAKVHD-UHFFFAOYSA-N
MW519.39 g/mol
LogP4.34
Rot. Bonds5

About 4-bromo-N-ethyl-N-(4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carbonyl)benzeneamine oxide

4-bromo-N-ethyl-N-(4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carbonyl)benzeneamine oxide (PubChem CID 87380618) has the molecular formula C24H27BrN2O6 and a molecular weight of 519.39 g/mol. Its IUPAC name is 4-bromo-N-ethyl-N-(4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carbonyl)benzeneamine oxide.

Molecular Properties

Compound Name4-bromo-N-ethyl-N-(4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carbonyl)benzeneamine oxide
PubChem CID87380618
Molecular FormulaC24H27BrN2O6
Molecular Weight519.39 g/mol
Exact Mass518.11
IUPAC Name4-bromo-N-ethyl-N-(4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carbonyl)benzeneamine oxide
SMILESCC[N+]([O-])(C(=O)C1COC2(CCOCC2)N1C(=O)OCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C24H27BrN2O6/c1-2-27(30,20-10-8-19(25)9-11-20)22(28)21-17-33-24(12-14-31-15-13-24)26(21)23(29)32-16-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3
InChIKeyHRUBQVPCSAKVHD-UHFFFAOYSA-N
XLogP4.34
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.39
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate
CID 67387283
benzyl 3-[[4-(4-bromophenyl)oxan-4-yl]-methylamino]azetidine-1-carboxylate
CID 156734448
benzyl (3S)-3-ethenyl-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate
CID 176639056
benzyl 4-(4-bromophenyl)-2,2-diiodo-1,3-oxazinane-3-carboxylate
CID 178002856
benzyl (3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate
CID 135928493
(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
CID 688328
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
benzyl 3-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate
CID 91577002
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
3-O-benzyl 4-O-methyl (4S)-1,3-oxazolidine-3,4-dicarboxylate
CID 14630870
benzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate
CID 122428171

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-ethyl-N-(4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carbonyl)benzeneamine oxide?
The IUPAC name of 4-bromo-N-ethyl-N-(4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carbonyl)benzeneamine oxide (CID 87380618) is 4-bromo-N-ethyl-N-(4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carbonyl)benzeneamine oxide.
What is the SMILES notation for 4-bromo-N-ethyl-N-(4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carbonyl)benzeneamine oxide?
The canonical SMILES for 4-bromo-N-ethyl-N-(4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carbonyl)benzeneamine oxide is CC[N+]([O-])(C(=O)C1COC2(CCOCC2)N1C(=O)OCc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-ethyl-N-(4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carbonyl)benzeneamine oxide?
The InChIKey is HRUBQVPCSAKVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O6/c1-2-27(30,20-10-8-19(25)9-11-20)22(28)21-17-33-24(12-14-31-15-13-24)26(21)23(29)32-16-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3.
What are the key properties of 4-bromo-N-ethyl-N-(4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carbonyl)benzeneamine oxide?
4-bromo-N-ethyl-N-(4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carbonyl)benzeneamine oxide has a molecular weight of 519.39 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-ethyl-N-(4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carbonyl)benzeneamine oxide is sourced from PubChem (CID 87380618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).