[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid

C17H25NO6S — CID 67047641

IUPAC[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2.O=S(O)O
InChIInChI=1S/C17H23NO3.H2O3S/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-4(2)3/h2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3)/t13-,14+,15?,16?;
InChIKeyNCONHCMSBTUKSM-ZZJGABIISA-N
MW371.46 g/mol
LogP1.61
Rot. Bonds4

About [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid (PubChem CID 67047641) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid
PubChem CID67047641
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2.O=S(O)O
InChIInChI=1S/C17H23NO3.H2O3S/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-4(2)3/h2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3)/t13-,14+,15?,16?;
InChIKeyNCONHCMSBTUKSM-ZZJGABIISA-N
XLogP1.61
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', '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
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
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4-difluoro-2-phenylbutanoate
CID 155040572
[(1S,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 98119008

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid (CID 67047641) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid is CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2.O=S(O)O.
What is the InChIKey of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid?
The InChIKey is NCONHCMSBTUKSM-ZZJGABIISA-N. The full InChI is InChI=1S/C17H23NO3.H2O3S/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-4(2)3/h2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3)/t13-,14+,15?,16?;.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid has a molecular weight of 371.46 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid is sourced from PubChem (CID 67047641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).