(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

C21H32BrN3O3 — CID 162506821

IUPAC(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(Br)o1
InChIInChI=1S/C21H32BrN3O3/c1-3-15(26)7-5-4-6-8-17(20-23-14-18(22)28-20)24-19(27)16-13-21(16)9-11-25(2)12-10-21/h14,16-17H,3-13H2,1-2H3,(H,24,27)/t16-,17+/m1/s1
InChIKeyYXWCFZCRTSEVFC-SJORKVTESA-N
MW454.41 g/mol
LogP4.26
Rot. Bonds10

About (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506821) has the molecular formula C21H32BrN3O3 and a molecular weight of 454.41 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506821
Molecular FormulaC21H32BrN3O3
Molecular Weight454.41 g/mol
Exact Mass453.16
IUPAC Name(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(Br)o1
InChIInChI=1S/C21H32BrN3O3/c1-3-15(26)7-5-4-6-8-17(20-23-14-18(22)28-20)24-19(27)16-13-21(16)9-11-25(2)12-10-21/h14,16-17H,3-13H2,1-2H3,(H,24,27)/t16-,17+/m1/s1
InChIKeyYXWCFZCRTSEVFC-SJORKVTESA-N
XLogP4.26
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162506821) is (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(Br)o1.
What is the InChIKey of (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is YXWCFZCRTSEVFC-SJORKVTESA-N. The full InChI is InChI=1S/C21H32BrN3O3/c1-3-15(26)7-5-4-6-8-17(20-23-14-18(22)28-20)24-19(27)16-13-21(16)9-11-25(2)12-10-21/h14,16-17H,3-13H2,1-2H3,(H,24,27)/t16-,17+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 454.41 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).