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

C18H31NO4 — CID 141021140

IUPAC[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1C[C@H]2C[C@H](OC(C)=O)[C@@H](C1)N2C
InChIInChI=1S/C18H31NO4/c1-4-5-6-7-8-9-18(21)23-15-10-14-11-17(22-13(2)20)16(12-15)19(14)3/h14-17H,4-12H2,1-3H3/t14-,15-,16+,17-/m0/s1
InChIKeyGEBXVKMFYZIRIJ-NXOAAHMSSA-N
MW325.45 g/mol
LogP3.06
Rot. Bonds8

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

[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] octanoate (PubChem CID 141021140) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] octanoate.

Molecular Properties

Compound Name[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] octanoate
PubChem CID141021140
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1C[C@H]2C[C@H](OC(C)=O)[C@@H](C1)N2C
InChIInChI=1S/C18H31NO4/c1-4-5-6-7-8-9-18(21)23-15-10-14-11-17(22-13(2)20)16(12-15)19(14)3/h14-17H,4-12H2,1-3H3/t14-,15-,16+,17-/m0/s1
InChIKeyGEBXVKMFYZIRIJ-NXOAAHMSSA-N
XLogP3.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.06
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] octanoate with MolForge

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Related Compounds

[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate
CID 141021154
[(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] octanoate?
The IUPAC name of [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] octanoate (CID 141021140) is [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] octanoate.
What is the SMILES notation for [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] octanoate?
The canonical SMILES for [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] octanoate is CCCCCCCC(=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] octanoate?
The InChIKey is GEBXVKMFYZIRIJ-NXOAAHMSSA-N. The full InChI is InChI=1S/C18H31NO4/c1-4-5-6-7-8-9-18(21)23-15-10-14-11-17(22-13(2)20)16(12-15)19(14)3/h14-17H,4-12H2,1-3H3/t14-,15-,16+,17-/m0/s1.
What are the key properties of [(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] octanoate?
[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] octanoate has a molecular weight of 325.45 g/mol, XLogP of 3.06, 8 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] octanoate is sourced from PubChem (CID 141021140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).