[(2S,7S)-7-methyl-7-propan-2-yl-7-azoniabicyclo[2.2.1]heptan-2-yl] 3-hydroxy-2-phenylpropanoate

C19H28NO3+ — CID 118220456

IUPAC[(2S,7S)-7-methyl-7-propan-2-yl-7-azoniabicyclo[2.2.1]heptan-2-yl] 3-hydroxy-2-phenylpropanoate
SMILESCC(C)[N@@+]1(C)C2CCC1[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIInChI=1S/C19H28NO3/c1-13(2)20(3)15-9-10-17(20)18(11-15)23-19(22)16(12-21)14-7-5-4-6-8-14/h4-8,13,15-18,21H,9-12H2,1-3H3/q+1/t15?,16?,17?,18-,20-/m0/s1
InChIKeyIXPWUSZZEJFGBI-MTXCBWQVSA-N
MW318.44 g/mol
LogP2.46
Rot. Bonds5

About [(2S,7S)-7-methyl-7-propan-2-yl-7-azoniabicyclo[2.2.1]heptan-2-yl] 3-hydroxy-2-phenylpropanoate

[(2S,7S)-7-methyl-7-propan-2-yl-7-azoniabicyclo[2.2.1]heptan-2-yl] 3-hydroxy-2-phenylpropanoate (PubChem CID 118220456) has the molecular formula C19H28NO3+ and a molecular weight of 318.44 g/mol. Its IUPAC name is [(2S,7S)-7-methyl-7-propan-2-yl-7-azoniabicyclo[2.2.1]heptan-2-yl] 3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S,7S)-7-methyl-7-propan-2-yl-7-azoniabicyclo[2.2.1]heptan-2-yl] 3-hydroxy-2-phenylpropanoate
PubChem CID118220456
Molecular FormulaC19H28NO3+
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC Name[(2S,7S)-7-methyl-7-propan-2-yl-7-azoniabicyclo[2.2.1]heptan-2-yl] 3-hydroxy-2-phenylpropanoate
SMILESCC(C)[N@@+]1(C)C2CCC1[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIInChI=1S/C19H28NO3/c1-13(2)20(3)15-9-10-17(20)18(11-15)23-19(22)16(12-21)14-7-5-4-6-8-14/h4-8,13,15-18,21H,9-12H2,1-3H3/q+1/t15?,16?,17?,18-,20-/m0/s1
InChIKeyIXPWUSZZEJFGBI-MTXCBWQVSA-N
XLogP2.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide;hydrate
CID 165412479
[(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide;hydrochloride
CID 173095706
[(1R,5S)-8-propan-2-yl-8-(trideuteriomethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate iodide
CID 71749524
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride
CID 44655424
[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methoxy-2-phenylpropanoate
CID 139024535
[(1R,3S,5S,6S)-6-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 98497011
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate nitrate
CID 5860
[8-methyl-8-[(4-propan-2-ylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 24847395
[(5S)-8-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide
CID 162641909
[(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
[8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 155926067
(8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
CID 22106

Frequently Asked Questions

What is the IUPAC name of [(2S,7S)-7-methyl-7-propan-2-yl-7-azoniabicyclo[2.2.1]heptan-2-yl] 3-hydroxy-2-phenylpropanoate?
The IUPAC name of [(2S,7S)-7-methyl-7-propan-2-yl-7-azoniabicyclo[2.2.1]heptan-2-yl] 3-hydroxy-2-phenylpropanoate (CID 118220456) is [(2S,7S)-7-methyl-7-propan-2-yl-7-azoniabicyclo[2.2.1]heptan-2-yl] 3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for [(2S,7S)-7-methyl-7-propan-2-yl-7-azoniabicyclo[2.2.1]heptan-2-yl] 3-hydroxy-2-phenylpropanoate?
The canonical SMILES for [(2S,7S)-7-methyl-7-propan-2-yl-7-azoniabicyclo[2.2.1]heptan-2-yl] 3-hydroxy-2-phenylpropanoate is CC(C)[N@@+]1(C)C2CCC1[C@@H](OC(=O)C(CO)c1ccccc1)C2.
What is the InChIKey of [(2S,7S)-7-methyl-7-propan-2-yl-7-azoniabicyclo[2.2.1]heptan-2-yl] 3-hydroxy-2-phenylpropanoate?
The InChIKey is IXPWUSZZEJFGBI-MTXCBWQVSA-N. The full InChI is InChI=1S/C19H28NO3/c1-13(2)20(3)15-9-10-17(20)18(11-15)23-19(22)16(12-21)14-7-5-4-6-8-14/h4-8,13,15-18,21H,9-12H2,1-3H3/q+1/t15?,16?,17?,18-,20-/m0/s1.
What are the key properties of [(2S,7S)-7-methyl-7-propan-2-yl-7-azoniabicyclo[2.2.1]heptan-2-yl] 3-hydroxy-2-phenylpropanoate?
[(2S,7S)-7-methyl-7-propan-2-yl-7-azoniabicyclo[2.2.1]heptan-2-yl] 3-hydroxy-2-phenylpropanoate has a molecular weight of 318.44 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,7S)-7-methyl-7-propan-2-yl-7-azoniabicyclo[2.2.1]heptan-2-yl] 3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 118220456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).