(1S,3S,4R,6S)-3-(methoxymethoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octan-6-ol

C18H27NO3 — CID 118939724

IUPAC(1S,3S,4R,6S)-3-(methoxymethoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octan-6-ol
SMILESCOCOC[C@@H]1[C@@H]2CC[C@@H]([C@@H](O)C2)N1[C@H](C)c1ccccc1
InChIInChI=1S/C18H27NO3/c1-13(14-6-4-3-5-7-14)19-16-9-8-15(10-18(16)20)17(19)11-22-12-21-2/h3-7,13,15-18,20H,8-12H2,1-2H3/t13-,15-,16+,17-,18+/m1/s1
InChIKeyVLESCNBLZCUZPB-LHKMKVQPSA-N
MW305.42 g/mol
LogP2.58
Rot. Bonds6

About (1S,3S,4R,6S)-3-(methoxymethoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octan-6-ol

(1S,3S,4R,6S)-3-(methoxymethoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octan-6-ol (PubChem CID 118939724) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (1S,3S,4R,6S)-3-(methoxymethoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octan-6-ol.

Molecular Properties

Compound Name(1S,3S,4R,6S)-3-(methoxymethoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octan-6-ol
PubChem CID118939724
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(1S,3S,4R,6S)-3-(methoxymethoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octan-6-ol
SMILESCOCOC[C@@H]1[C@@H]2CC[C@@H]([C@@H](O)C2)N1[C@H](C)c1ccccc1
InChIInChI=1S/C18H27NO3/c1-13(14-6-4-3-5-7-14)19-16-9-8-15(10-18(16)20)17(19)11-22-12-21-2/h3-7,13,15-18,20H,8-12H2,1-2H3/t13-,15-,16+,17-,18+/m1/s1
InChIKeyVLESCNBLZCUZPB-LHKMKVQPSA-N
XLogP2.58
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,3S,4R,6S)-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565055
[(1R,3S,4S)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 25324057
[(1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 102488734
N,N-bis[[(1S,3R,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]benzamide
CID 132527173
2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde
CID 135072267
1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470556
(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde
CID 132564041
(2S,5R)-2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine
CID 10976568
methyl 5-hydroxy-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 123693997
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167
2-[(3R,4S)-3-hydroxy-1-(1-phenylethyl)piperidin-4-yl]acetonitrile
CID 134280560
1-[(1S)-1-phenylethyl]pyrrolidin-3-ol
CID 69382807

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,6S)-3-(methoxymethoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octan-6-ol?
The IUPAC name of (1S,3S,4R,6S)-3-(methoxymethoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octan-6-ol (CID 118939724) is (1S,3S,4R,6S)-3-(methoxymethoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octan-6-ol.
What is the SMILES notation for (1S,3S,4R,6S)-3-(methoxymethoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octan-6-ol?
The canonical SMILES for (1S,3S,4R,6S)-3-(methoxymethoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octan-6-ol is COCOC[C@@H]1[C@@H]2CC[C@@H]([C@@H](O)C2)N1[C@H](C)c1ccccc1.
What is the InChIKey of (1S,3S,4R,6S)-3-(methoxymethoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octan-6-ol?
The InChIKey is VLESCNBLZCUZPB-LHKMKVQPSA-N. The full InChI is InChI=1S/C18H27NO3/c1-13(14-6-4-3-5-7-14)19-16-9-8-15(10-18(16)20)17(19)11-22-12-21-2/h3-7,13,15-18,20H,8-12H2,1-2H3/t13-,15-,16+,17-,18+/m1/s1.
What are the key properties of (1S,3S,4R,6S)-3-(methoxymethoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octan-6-ol?
(1S,3S,4R,6S)-3-(methoxymethoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octan-6-ol has a molecular weight of 305.42 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,6S)-3-(methoxymethoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octan-6-ol is sourced from PubChem (CID 118939724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).