tert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate

C21H33NO4 — CID 135025003

IUPACtert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
SMILESCC1CC(=O)[C@]23CCCN(C(=O)OC(C)(C)C)CCCC2C(=O)C[C@@H]3C1
InChIInChI=1S/C21H33NO4/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/h14-16H,5-13H2,1-4H3/t14?,15-,16?,21-/m0/s1
InChIKeyZIWICNALRKKVQD-UDKUAAMOSA-N
MW363.50 g/mol
LogP3.99
Rot. Bonds

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

tert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate (PubChem CID 135025003) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is tert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
PubChem CID135025003
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Nametert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
SMILESCC1CC(=O)[C@]23CCCN(C(=O)OC(C)(C)C)CCCC2C(=O)C[C@@H]3C1
InChIInChI=1S/C21H33NO4/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/h14-16H,5-13H2,1-4H3/t14?,15-,16?,21-/m0/s1
InChIKeyZIWICNALRKKVQD-UDKUAAMOSA-N
XLogP3.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate
CID 135067265
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 (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate
CID 71560839
(1S,4R,6S,8Z)-8-hydroxyimino-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadecan-2-one
CID 102020956
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
(1S,4R,6S,9R)-4-methyl-13-(2-nitrophenyl)sulfonyl-13-azatricyclo[7.7.0.01,6]hexadecane-2,8-dione
CID 59053242
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 4-hydroxy-4-[(1R)-2-oxocyclopentyl]piperidine-1-carboxylate
CID 124747623
tert-butyl 4-hydroxy-4-[(1S)-2-oxocyclopentyl]piperidine-1-carboxylate
CID 124747622
tert-butyl 4-hydroxy-4-[(1R)-2-oxocyclohexyl]piperidine-1-carboxylate
CID 124850116
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 (3R)-3-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 130757419

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate?
The IUPAC name of tert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate (CID 135025003) is tert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate.
What is the SMILES notation for tert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate?
The canonical SMILES for tert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate is CC1CC(=O)[C@]23CCCN(C(=O)OC(C)(C)C)CCCC2C(=O)C[C@@H]3C1.
What is the InChIKey of tert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate?
The InChIKey is ZIWICNALRKKVQD-UDKUAAMOSA-N. The full InChI is InChI=1S/C21H33NO4/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/h14-16H,5-13H2,1-4H3/t14?,15-,16?,21-/m0/s1.
What are the key properties of tert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate?
tert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate is sourced from PubChem (CID 135025003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).