[(1R,3S,5S,6R,8S)-8-ethyl-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate

C19H28NO4+ — CID 124770882

IUPAC[(1R,3S,5S,6R,8S)-8-ethyl-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
SMILESCC[N@@+]1(C)[C@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H](O)C2
InChIInChI=1S/C19H28NO4/c1-3-20(2)14-9-15(11-17(20)18(22)10-14)24-19(23)16(12-21)13-7-5-4-6-8-13/h4-8,14-18,21-22H,3,9-12H2,1-2H3/q+1/t14-,15-,16-,17-,18+,20-/m0/s1
InChIKeyXCNYCAGTMKJDDN-IHEFFSNCSA-N
MW334.44 g/mol
LogP1.44
Rot. Bonds5

About [(1R,3S,5S,6R,8S)-8-ethyl-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate

[(1R,3S,5S,6R,8S)-8-ethyl-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate (PubChem CID 124770882) has the molecular formula C19H28NO4+ and a molecular weight of 334.44 g/mol. Its IUPAC name is [(1R,3S,5S,6R,8S)-8-ethyl-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,3S,5S,6R,8S)-8-ethyl-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
PubChem CID124770882
Molecular FormulaC19H28NO4+
Molecular Weight334.44 g/mol
Exact Mass334.20
IUPAC Name[(1R,3S,5S,6R,8S)-8-ethyl-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
SMILESCC[N@@+]1(C)[C@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H](O)C2
InChIInChI=1S/C19H28NO4/c1-3-20(2)14-9-15(11-17(20)18(22)10-14)24-19(23)16(12-21)13-7-5-4-6-8-13/h4-8,14-18,21-22H,3,9-12H2,1-2H3/q+1/t14-,15-,16-,17-,18+,20-/m0/s1
InChIKeyXCNYCAGTMKJDDN-IHEFFSNCSA-N
XLogP1.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(1R,3S,5S,6R,8S)-8-ethyl-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate with MolForge

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Related Compounds

[(1R,3S,5S,6S)-6-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 98497011
[(1S,3S,5S,6S,8R)-6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 124839393
[(1S,3S,5R,6R)-6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 6985075
[(1S,2S,4R,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 14822947
[(1S,2S,4R,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
CID 74083966
[(4R,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 118135658
(9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;methane
CID 159339162
[(1S,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate;oxalic acid
CID 23725734
[(1R,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6326654
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride
CID 44655424
[(1S,5R,6S,7S)-8-butyl-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide
CID 169434217
[(2R,4S)-9-methyl-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
CID 162639095

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,6R,8S)-8-ethyl-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate?
The IUPAC name of [(1R,3S,5S,6R,8S)-8-ethyl-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate (CID 124770882) is [(1R,3S,5S,6R,8S)-8-ethyl-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,3S,5S,6R,8S)-8-ethyl-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate?
The canonical SMILES for [(1R,3S,5S,6R,8S)-8-ethyl-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate is CC[N@@+]1(C)[C@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H](O)C2.
What is the InChIKey of [(1R,3S,5S,6R,8S)-8-ethyl-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate?
The InChIKey is XCNYCAGTMKJDDN-IHEFFSNCSA-N. The full InChI is InChI=1S/C19H28NO4/c1-3-20(2)14-9-15(11-17(20)18(22)10-14)24-19(23)16(12-21)13-7-5-4-6-8-13/h4-8,14-18,21-22H,3,9-12H2,1-2H3/q+1/t14-,15-,16-,17-,18+,20-/m0/s1.
What are the key properties of [(1R,3S,5S,6R,8S)-8-ethyl-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate?
[(1R,3S,5S,6R,8S)-8-ethyl-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate has a molecular weight of 334.44 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,6R,8S)-8-ethyl-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 124770882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).