tert-butyl (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate

C21H31NO4 — CID 71560839

IUPACtert-butyl (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate
SMILESC[C@H]1CC(=O)[C@]23CCCN(C(=O)OC(C)(C)C)CC/C=C\2C(=O)C[C@@H]3C1
InChIInChI=1S/C21H31NO4/c1-14-11-15-13-17(23)16-7-5-9-22(19(25)26-20(2,3)4)10-6-8-21(15,16)18(24)12-14/h7,14-15H,5-6,8-13H2,1-4H3/b16-7-/t14-,15+,21+/m1/s1
InChIKeyIRJCWUJYMXNAND-FNOQRXKBSA-N
MW361.48 g/mol
LogP3.91
Rot. Bonds

About tert-butyl (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate

tert-butyl (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate (PubChem CID 71560839) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is tert-butyl (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate
PubChem CID71560839
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nametert-butyl (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate
SMILESC[C@H]1CC(=O)[C@]23CCCN(C(=O)OC(C)(C)C)CC/C=C\2C(=O)C[C@@H]3C1
InChIInChI=1S/C21H31NO4/c1-14-11-15-13-17(23)16-7-5-9-22(19(25)26-20(2,3)4)10-6-8-21(15,16)18(24)12-14/h7,14-15H,5-6,8-13H2,1-4H3/b16-7-/t14-,15+,21+/m1/s1
InChIKeyIRJCWUJYMXNAND-FNOQRXKBSA-N
XLogP3.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate
CID 135067265
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 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 4-methyl-3-oxo-8-azaspiro[4.5]dec-1-ene-8-carboxylate
CID 176829524
tert-butyl (5R)-1-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate
CID 124518584
tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate
CID 90225387
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
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
4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid
CID 44607608
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate?
The IUPAC name of 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) is tert-butyl (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate?
The canonical SMILES for tert-butyl (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate is C[C@H]1CC(=O)[C@]23CCCN(C(=O)OC(C)(C)C)CC/C=C\2C(=O)C[C@@H]3C1.
What is the InChIKey of tert-butyl (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate?
The InChIKey is IRJCWUJYMXNAND-FNOQRXKBSA-N. The full InChI is InChI=1S/C21H31NO4/c1-14-11-15-13-17(23)16-7-5-9-22(19(25)26-20(2,3)4)10-6-8-21(15,16)18(24)12-14/h7,14-15H,5-6,8-13H2,1-4H3/b16-7-/t14-,15+,21+/m1/s1.
What are the key properties of tert-butyl (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate?
tert-butyl (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate has a molecular weight of 361.48 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate is sourced from PubChem (CID 71560839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).