tert-butyl (7S)-7-methoxy-4-azaspiro[2.4]hept-1-ene-4-carboxylate

C12H19NO3 — CID 146598131

IUPACtert-butyl (7S)-7-methoxy-4-azaspiro[2.4]hept-1-ene-4-carboxylate
SMILESCO[C@H]1CCN(C(=O)OC(C)(C)C)C12C=C2
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(14)13-8-5-9(15-4)12(13)6-7-12/h6-7,9H,5,8H2,1-4H3/t9-/m0/s1
InChIKeyPJNDYXHJVCPEMG-VIFPVBQESA-N
MW225.29 g/mol
LogP1.95
Rot. Bonds1

About tert-butyl (7S)-7-methoxy-4-azaspiro[2.4]hept-1-ene-4-carboxylate

tert-butyl (7S)-7-methoxy-4-azaspiro[2.4]hept-1-ene-4-carboxylate (PubChem CID 146598131) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (7S)-7-methoxy-4-azaspiro[2.4]hept-1-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-7-methoxy-4-azaspiro[2.4]hept-1-ene-4-carboxylate
PubChem CID146598131
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl (7S)-7-methoxy-4-azaspiro[2.4]hept-1-ene-4-carboxylate
SMILESCO[C@H]1CCN(C(=O)OC(C)(C)C)C12C=C2
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(14)13-8-5-9(15-4)12(13)6-7-12/h6-7,9H,5,8H2,1-4H3/t9-/m0/s1
InChIKeyPJNDYXHJVCPEMG-VIFPVBQESA-N
XLogP1.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 84801667
tert-butyl 4-hydroxy-7a-methyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate
CID 76764579
tert-butyl (2R)-2-methoxyazetidine-1-carboxylate
CID 174358225
tert-butyl (7S)-7-amino-4-azaspiro[2.5]octane-4-carboxylate
CID 171991625
tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 156758119
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 155921104
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.5]octane-7-carboxylate
CID 170992407
tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate
CID 178145128
tert-butyl 9-hydroxy-1-azaspiro[5.5]undecane-1-carboxylate
CID 155895162

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-7-methoxy-4-azaspiro[2.4]hept-1-ene-4-carboxylate?
The IUPAC name of tert-butyl (7S)-7-methoxy-4-azaspiro[2.4]hept-1-ene-4-carboxylate (CID 146598131) is tert-butyl (7S)-7-methoxy-4-azaspiro[2.4]hept-1-ene-4-carboxylate.
What is the SMILES notation for tert-butyl (7S)-7-methoxy-4-azaspiro[2.4]hept-1-ene-4-carboxylate?
The canonical SMILES for tert-butyl (7S)-7-methoxy-4-azaspiro[2.4]hept-1-ene-4-carboxylate is CO[C@H]1CCN(C(=O)OC(C)(C)C)C12C=C2.
What is the InChIKey of tert-butyl (7S)-7-methoxy-4-azaspiro[2.4]hept-1-ene-4-carboxylate?
The InChIKey is PJNDYXHJVCPEMG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(2,3)16-10(14)13-8-5-9(15-4)12(13)6-7-12/h6-7,9H,5,8H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (7S)-7-methoxy-4-azaspiro[2.4]hept-1-ene-4-carboxylate?
tert-butyl (7S)-7-methoxy-4-azaspiro[2.4]hept-1-ene-4-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-7-methoxy-4-azaspiro[2.4]hept-1-ene-4-carboxylate is sourced from PubChem (CID 146598131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).