tert-butyl (5R)-5-acetyl-2,2-dibromo-6-azaspiro[2.5]octane-6-carboxylate

C14H21Br2NO3 — CID 170258373

IUPACtert-butyl (5R)-5-acetyl-2,2-dibromo-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(=O)[C@H]1CC2(CCN1C(=O)OC(C)(C)C)CC2(Br)Br
InChIInChI=1S/C14H21Br2NO3/c1-9(18)10-7-13(8-14(13,15)16)5-6-17(10)11(19)20-12(2,3)4/h10H,5-8H2,1-4H3/t10-,13?/m1/s1
InChIKeyVLAGVHPDQZXDLA-VUUHIHSGSA-N
MW411.13 g/mol
LogP3.85
Rot. Bonds1

About tert-butyl (5R)-5-acetyl-2,2-dibromo-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl (5R)-5-acetyl-2,2-dibromo-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 170258373) has the molecular formula C14H21Br2NO3 and a molecular weight of 411.13 g/mol. Its IUPAC name is tert-butyl (5R)-5-acetyl-2,2-dibromo-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-acetyl-2,2-dibromo-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID170258373
Molecular FormulaC14H21Br2NO3
Molecular Weight411.13 g/mol
Exact Mass408.99
IUPAC Nametert-butyl (5R)-5-acetyl-2,2-dibromo-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(=O)[C@H]1CC2(CCN1C(=O)OC(C)(C)C)CC2(Br)Br
InChIInChI=1S/C14H21Br2NO3/c1-9(18)10-7-13(8-14(13,15)16)5-6-17(10)11(19)20-12(2,3)4/h10H,5-8H2,1-4H3/t10-,13?/m1/s1
InChIKeyVLAGVHPDQZXDLA-VUUHIHSGSA-N
XLogP3.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.13
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-acetyl-4,4-dimethylpyrrolidine-1-carboxylate
CID 76789699
tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate
CID 77452835
tert-butyl (2S)-2-acetylaziridine-1-carboxylate
CID 125477207
(7S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-7-carboxylic acid
CID 66848235
tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 158632210
tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485
(7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid
CID 97301654
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
8-O-tert-butyl 7-O-methyl 1,4-dioxa-8-azaspiro[4.5]decane-7,8-dicarboxylate
CID 134943585
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
CID 68919056
(3S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 69045674
(2R)-4,4-diethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 42552895

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-acetyl-2,2-dibromo-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl (5R)-5-acetyl-2,2-dibromo-6-azaspiro[2.5]octane-6-carboxylate (CID 170258373) is tert-butyl (5R)-5-acetyl-2,2-dibromo-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (5R)-5-acetyl-2,2-dibromo-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-acetyl-2,2-dibromo-6-azaspiro[2.5]octane-6-carboxylate is CC(=O)[C@H]1CC2(CCN1C(=O)OC(C)(C)C)CC2(Br)Br.
What is the InChIKey of tert-butyl (5R)-5-acetyl-2,2-dibromo-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is VLAGVHPDQZXDLA-VUUHIHSGSA-N. The full InChI is InChI=1S/C14H21Br2NO3/c1-9(18)10-7-13(8-14(13,15)16)5-6-17(10)11(19)20-12(2,3)4/h10H,5-8H2,1-4H3/t10-,13?/m1/s1.
What are the key properties of tert-butyl (5R)-5-acetyl-2,2-dibromo-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl (5R)-5-acetyl-2,2-dibromo-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 411.13 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-acetyl-2,2-dibromo-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 170258373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).