tert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate

C21H33NO3 — CID 135067265

IUPACtert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate
SMILESCC1CC(=O)[C@]23CCCN(C(=O)OC(C)(C)C)CCCC2=CCC3C1
InChIInChI=1S/C21H33NO3/c1-15-13-17-9-8-16-7-5-11-22(19(24)25-20(2,3)4)12-6-10-21(16,17)18(23)14-15/h8,15,17H,5-7,9-14H2,1-4H3/t15?,17?,21-/m1/s1
InChIKeyTUFVJSSDMHOJFH-AEJJIKPWSA-N
MW347.50 g/mol
LogP4.73
Rot. Bonds

About tert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate

tert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate (PubChem CID 135067265) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is tert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate
PubChem CID135067265
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Nametert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate
SMILESCC1CC(=O)[C@]23CCCN(C(=O)OC(C)(C)C)CCCC2=CCC3C1
InChIInChI=1S/C21H33NO3/c1-15-13-17-9-8-16-7-5-11-22(19(24)25-20(2,3)4)12-6-10-21(16,17)18(23)14-15/h8,15,17H,5-7,9-14H2,1-4H3/t15?,17?,21-/m1/s1
InChIKeyTUFVJSSDMHOJFH-AEJJIKPWSA-N
XLogP4.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate
CID 71560839
2-[(1S,3R,6S)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dioxo-11-azaspiro[5.8]tetradecan-1-yl]acetic acid
CID 45113086
tert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
CID 135025003
tert-butyl (1S,3R,5S,6R)-3-methyl-7-oxo-1-(2-oxoethyl)-5-trimethylsilyloxy-11-azaspiro[5.8]tetradecane-11-carboxylate
CID 71559459
tert-butyl (9R)-4-methyl-8-oxo-2-tri(propan-2-yl)silyloxy-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
CID 135019841
tert-butyl 7-methyl-5-oxo-2-azaspiro[3.4]octane-2-carboxylate
CID 170352267
tert-butyl (1S,2S,10S,11R,13S,15R)-10,13-dihydroxy-15-methyl-12-oxa-6-azatetracyclo[9.5.1.02,10.02,13]heptadecane-6-carboxylate
CID 139091865
tert-butyl 4-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 83488478
tert-butyl (3S,4R)-4-hydroxy-3,4-dimethylazepane-1-carboxylate
CID 124523450
tert-butyl 4-methyl-3-oxo-8-azaspiro[4.5]dec-1-ene-8-carboxylate
CID 176829524
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate
CID 90225387

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate?
The IUPAC name of tert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate (CID 135067265) is tert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate.
What is the SMILES notation for tert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate?
The canonical SMILES for tert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate is CC1CC(=O)[C@]23CCCN(C(=O)OC(C)(C)C)CCCC2=CCC3C1.
What is the InChIKey of tert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate?
The InChIKey is TUFVJSSDMHOJFH-AEJJIKPWSA-N. The full InChI is InChI=1S/C21H33NO3/c1-15-13-17-9-8-16-7-5-11-22(19(24)25-20(2,3)4)12-6-10-21(16,17)18(23)14-15/h8,15,17H,5-7,9-14H2,1-4H3/t15?,17?,21-/m1/s1.
What are the key properties of tert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate?
tert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate has a molecular weight of 347.50 g/mol, XLogP of 4.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate is sourced from PubChem (CID 135067265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).