(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride

C17H26ClNO3 — CID 21117704

IUPAC(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride
SMILESCN1[C@@H]2CC[C@H]1CC(O)C2.Cc1ccc(CC(=O)O)cc1.Cl
InChIInChI=1S/C9H10O2.C8H15NO.ClH/c1-7-2-4-8(5-3-7)6-9(10)11;1-9-6-2-3-7(9)5-8(10)4-6;/h2-5H,6H2,1H3,(H,10,11);6-8,10H,2-5H2,1H3;1H/t;6-,7+,8?;
InChIKeyXJYUOLJGEMERFT-UMQXVKPTSA-N
MW327.85 g/mol
LogP2.65
Rot. Bonds2

About (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride

(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride (PubChem CID 21117704) has the molecular formula C17H26ClNO3 and a molecular weight of 327.85 g/mol. Its IUPAC name is (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride.

Molecular Properties

Compound Name(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride
PubChem CID21117704
Molecular FormulaC17H26ClNO3
Molecular Weight327.85 g/mol
Exact Mass327.16
IUPAC Name(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride
SMILESCN1[C@@H]2CC[C@H]1CC(O)C2.Cc1ccc(CC(=O)O)cc1.Cl
InChIInChI=1S/C9H10O2.C8H15NO.ClH/c1-7-2-4-8(5-3-7)6-9(10)11;1-9-6-2-3-7(9)5-8(10)4-6;/h2-5H,6H2,1H3,(H,10,11);6-8,10H,2-5H2,1H3;1H/t;6-,7+,8?;
InChIKeyXJYUOLJGEMERFT-UMQXVKPTSA-N
XLogP2.65
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.85
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride with MolForge

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Related Compounds

(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-phenylacetic acid;hydrochloride
CID 21127000
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)acetyl chloride
CID 88841488
2-amino-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 120667028
3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-methylphenyl)propan-1-one
CID 63770677
2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanol;bis(2-phenylacetic acid)
CID 21119359
1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methylphenyl)ethanone
CID 80677382
2-(4-methylphenyl)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 110662365
1-cyclobutyl-2-(4-methylphenyl)ethanone
CID 61080102
2-[4-(3-hydroxyazetidin-1-yl)phenyl]acetic acid
CID 83820204
1-(2-methylcyclopropyl)-2-(4-methylphenyl)ethanone
CID 61080285
2-[4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]propanoic acid
CID 105346038

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride?
The IUPAC name of (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride (CID 21117704) is (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride.
What is the SMILES notation for (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride?
The canonical SMILES for (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride is CN1[C@@H]2CC[C@H]1CC(O)C2.Cc1ccc(CC(=O)O)cc1.Cl.
What is the InChIKey of (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride?
The InChIKey is XJYUOLJGEMERFT-UMQXVKPTSA-N. The full InChI is InChI=1S/C9H10O2.C8H15NO.ClH/c1-7-2-4-8(5-3-7)6-9(10)11;1-9-6-2-3-7(9)5-8(10)4-6;/h2-5H,6H2,1H3,(H,10,11);6-8,10H,2-5H2,1H3;1H/t;6-,7+,8?;.
What are the key properties of (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride?
(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride has a molecular weight of 327.85 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride is sourced from PubChem (CID 21117704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).