5-[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-carbamoyloxymethyl]-1,2-oxazole-3-carboxylic acid

C18H19BrN4O5 — CID 90107447

IUPAC5-[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-carbamoyloxymethyl]-1,2-oxazole-3-carboxylic acid
SMILESNC(=O)OC(c1cc(C(=O)O)no1)C1CC2(CCN(c3ccc(Br)cn3)C2)C1
InChIInChI=1S/C18H19BrN4O5/c19-11-1-2-14(21-8-11)23-4-3-18(9-23)6-10(7-18)15(27-17(20)26)13-5-12(16(24)25)22-28-13/h1-2,5,8,10,15H,3-4,6-7,9H2,(H2,20,26)(H,24,25)
InChIKeyREKCCMDJWBVGDT-UHFFFAOYSA-N
MW451.28 g/mol
LogP2.97
Rot. Bonds5

About 5-[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-carbamoyloxymethyl]-1,2-oxazole-3-carboxylic acid

5-[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-carbamoyloxymethyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 90107447) has the molecular formula C18H19BrN4O5 and a molecular weight of 451.28 g/mol. Its IUPAC name is 5-[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-carbamoyloxymethyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-carbamoyloxymethyl]-1,2-oxazole-3-carboxylic acid
PubChem CID90107447
Molecular FormulaC18H19BrN4O5
Molecular Weight451.28 g/mol
Exact Mass450.05
IUPAC Name5-[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-carbamoyloxymethyl]-1,2-oxazole-3-carboxylic acid
SMILESNC(=O)OC(c1cc(C(=O)O)no1)C1CC2(CCN(c3ccc(Br)cn3)C2)C1
InChIInChI=1S/C18H19BrN4O5/c19-11-1-2-14(21-8-11)23-4-3-18(9-23)6-10(7-18)15(27-17(20)26)13-5-12(16(24)25)22-28-13/h1-2,5,8,10,15H,3-4,6-7,9H2,(H2,20,26)(H,24,25)
InChIKeyREKCCMDJWBVGDT-UHFFFAOYSA-N
XLogP2.97
TPSA131.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl] carbamate
CID 150209503
5-[[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamoyloxymethyl]-1,2-oxazole-3-carboxylic acid
CID 68763472
(3-carbamoyl-1,2-oxazol-5-yl)methyl N-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]carbamate
CID 46853375
2-[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-2,2-difluoroacetamide
CID 140574461
[3-(methylcarbamoyl)-1,2-oxazol-5-yl]methyl 3-[6-[5-(4-fluorophenyl)-2-pyridinyl]-6-azaspiro[3.4]octan-2-yl]propanoate
CID 58574942
2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid
CID 79695253
[2-(5-bromo-2-pyridinyl)pyrazol-3-yl] carbamate
CID 175326367
(4-aminocyclopent-2-en-1-yl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 79209504
4-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]pyridine-2-carboxamide
CID 166601537
4-(5-bromo-2-pyridinyl)-2,2-dimethylmorpholine
CID 61375097
[1-(5-bromo-2-pyridinyl)azetidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 172880789
2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 60945383

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-carbamoyloxymethyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-carbamoyloxymethyl]-1,2-oxazole-3-carboxylic acid (CID 90107447) is 5-[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-carbamoyloxymethyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-carbamoyloxymethyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-carbamoyloxymethyl]-1,2-oxazole-3-carboxylic acid is NC(=O)OC(c1cc(C(=O)O)no1)C1CC2(CCN(c3ccc(Br)cn3)C2)C1.
What is the InChIKey of 5-[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-carbamoyloxymethyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is REKCCMDJWBVGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O5/c19-11-1-2-14(21-8-11)23-4-3-18(9-23)6-10(7-18)15(27-17(20)26)13-5-12(16(24)25)22-28-13/h1-2,5,8,10,15H,3-4,6-7,9H2,(H2,20,26)(H,24,25).
What are the key properties of 5-[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-carbamoyloxymethyl]-1,2-oxazole-3-carboxylic acid?
5-[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-carbamoyloxymethyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 451.28 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(5-bromo-2-pyridinyl)-6-azaspiro[3.4]octan-2-yl]-carbamoyloxymethyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 90107447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).