[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-formyloxyphenyl)-3-hydroxypropanoate

C18H23NO5 — CID 175665193

IUPAC[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-formyloxyphenyl)-3-hydroxypropanoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1cccc(OC=O)c1)C2
InChIInChI=1S/C18H23NO5/c1-19-13-5-6-14(19)9-16(8-13)24-18(22)17(10-20)12-3-2-4-15(7-12)23-11-21/h2-4,7,11,13-14,16-17,20H,5-6,8-10H2,1H3/t13-,14+,16?,17?
InChIKeyLUXKEMUNLQUPLH-CBHXASLJSA-N
MW333.38 g/mol
LogP1.47
Rot. Bonds6

About [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-formyloxyphenyl)-3-hydroxypropanoate

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-formyloxyphenyl)-3-hydroxypropanoate (PubChem CID 175665193) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-formyloxyphenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-formyloxyphenyl)-3-hydroxypropanoate
PubChem CID175665193
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-formyloxyphenyl)-3-hydroxypropanoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1cccc(OC=O)c1)C2
InChIInChI=1S/C18H23NO5/c1-19-13-5-6-14(19)9-16(8-13)24-18(22)17(10-20)12-3-2-4-15(7-12)23-11-21/h2-4,7,11,13-14,16-17,20H,5-6,8-10H2,1H3/t13-,14+,16?,17?
InChIKeyLUXKEMUNLQUPLH-CBHXASLJSA-N
XLogP1.47
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6931560
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 70234124
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6334600
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid
CID 67047641
bis([(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate);sulfuric acid
CID 131632429
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 10733247
[(1R,3R,6R)-9-methyl-9-azabicyclo[4.2.1]nonan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 98052117
bis([(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate);sulfuric acid;dihydrate
CID 71463801
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrate
CID 23624044
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrochloride
CID 70532334
2-hydroxybenzoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 23624043
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 135314309

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-formyloxyphenyl)-3-hydroxypropanoate?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-formyloxyphenyl)-3-hydroxypropanoate (CID 175665193) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-formyloxyphenyl)-3-hydroxypropanoate.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-formyloxyphenyl)-3-hydroxypropanoate?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-formyloxyphenyl)-3-hydroxypropanoate is CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1cccc(OC=O)c1)C2.
What is the InChIKey of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-formyloxyphenyl)-3-hydroxypropanoate?
The InChIKey is LUXKEMUNLQUPLH-CBHXASLJSA-N. The full InChI is InChI=1S/C18H23NO5/c1-19-13-5-6-14(19)9-16(8-13)24-18(22)17(10-20)12-3-2-4-15(7-12)23-11-21/h2-4,7,11,13-14,16-17,20H,5-6,8-10H2,1H3/t13-,14+,16?,17?.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-formyloxyphenyl)-3-hydroxypropanoate?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-formyloxyphenyl)-3-hydroxypropanoate has a molecular weight of 333.38 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(3-formyloxyphenyl)-3-hydroxypropanoate is sourced from PubChem (CID 175665193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).