[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate

C20H35NO4 — CID 141021154

IUPAC[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@H]1C[C@H]2C[C@H](OC(C)=O)[C@@H](C1)N2C
InChIInChI=1S/C20H35NO4/c1-4-5-6-7-8-9-10-11-20(23)25-17-12-16-13-19(24-15(2)22)18(14-17)21(16)3/h16-19H,4-14H2,1-3H3/t16-,17-,18+,19-/m0/s1
InChIKeyOPRZSKAJNDQYTR-OKYOBFRVSA-N
MW353.50 g/mol
LogP3.84
Rot. Bonds10

About [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate

[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate (PubChem CID 141021154) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate.

Molecular Properties

Compound Name[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate
PubChem CID141021154
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Name[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@H]1C[C@H]2C[C@H](OC(C)=O)[C@@H](C1)N2C
InChIInChI=1S/C20H35NO4/c1-4-5-6-7-8-9-10-11-20(23)25-17-12-16-13-19(24-15(2)22)18(14-17)21(16)3/h16-19H,4-14H2,1-3H3/t16-,17-,18+,19-/m0/s1
InChIKeyOPRZSKAJNDQYTR-OKYOBFRVSA-N
XLogP3.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate with MolForge

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Related Compounds

[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] octanoate
CID 141021140
[(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 90973555
[(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
CID 71525192
bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate
CID 22615900
cyclopropyl decanoate
CID 154321154
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
cyclobutyl pentadecanoate
CID 46229794
(1-hydroxypiperidin-4-yl) octanoate
CID 21019115
[(1S,3R,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbutanoate
CID 162966625
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate
CID 159864612
acetyl decaneperoxoate
CID 18943120

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate?
The IUPAC name of [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate (CID 141021154) is [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate.
What is the SMILES notation for [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate?
The canonical SMILES for [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate is CCCCCCCCCC(=O)O[C@H]1C[C@H]2C[C@H](OC(C)=O)[C@@H](C1)N2C.
What is the InChIKey of [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate?
The InChIKey is OPRZSKAJNDQYTR-OKYOBFRVSA-N. The full InChI is InChI=1S/C20H35NO4/c1-4-5-6-7-8-9-10-11-20(23)25-17-12-16-13-19(24-15(2)22)18(14-17)21(16)3/h16-19H,4-14H2,1-3H3/t16-,17-,18+,19-/m0/s1.
What are the key properties of [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate?
[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate has a molecular weight of 353.50 g/mol, XLogP of 3.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate is sourced from PubChem (CID 141021154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).