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

C16H24ClNO3 — CID 21127000

IUPAC(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-phenylacetic acid;hydrochloride
SMILESCN1[C@@H]2CC[C@H]1CC(O)C2.Cl.O=C(O)Cc1ccccc1
InChIInChI=1S/C8H15NO.C8H8O2.ClH/c1-9-6-2-3-7(9)5-8(10)4-6;9-8(10)6-7-4-2-1-3-5-7;/h6-8,10H,2-5H2,1H3;1-5H,6H2,(H,9,10);1H/t6-,7+,8?;;
InChIKeyIHKCTTQSXIESHP-VOAUATQSSA-N
MW313.82 g/mol
LogP2.34
Rot. Bonds2

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

(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-phenylacetic acid;hydrochloride (PubChem CID 21127000) has the molecular formula C16H24ClNO3 and a molecular weight of 313.82 g/mol. Its IUPAC name is (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-phenylacetic acid;hydrochloride.

Molecular Properties

Compound Name(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-phenylacetic acid;hydrochloride
PubChem CID21127000
Molecular FormulaC16H24ClNO3
Molecular Weight313.82 g/mol
Exact Mass313.14
IUPAC Name(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-phenylacetic acid;hydrochloride
SMILESCN1[C@@H]2CC[C@H]1CC(O)C2.Cl.O=C(O)Cc1ccccc1
InChIInChI=1S/C8H15NO.C8H8O2.ClH/c1-9-6-2-3-7(9)5-8(10)4-6;9-8(10)6-7-4-2-1-3-5-7;/h6-8,10H,2-5H2,1H3;1-5H,6H2,(H,9,10);1H/t6-,7+,8?;;
InChIKeyIHKCTTQSXIESHP-VOAUATQSSA-N
XLogP2.34
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.82
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-phenylacetic acid;hydrochloride?
The IUPAC name of (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-phenylacetic acid;hydrochloride (CID 21127000) is (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-phenylacetic acid;hydrochloride.
What is the SMILES notation for (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-phenylacetic acid;hydrochloride?
The canonical SMILES for (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-phenylacetic acid;hydrochloride is CN1[C@@H]2CC[C@H]1CC(O)C2.Cl.O=C(O)Cc1ccccc1.
What is the InChIKey of (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-phenylacetic acid;hydrochloride?
The InChIKey is IHKCTTQSXIESHP-VOAUATQSSA-N. The full InChI is InChI=1S/C8H15NO.C8H8O2.ClH/c1-9-6-2-3-7(9)5-8(10)4-6;9-8(10)6-7-4-2-1-3-5-7;/h6-8,10H,2-5H2,1H3;1-5H,6H2,(H,9,10);1H/t6-,7+,8?;;.
What are the key properties of (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-phenylacetic acid;hydrochloride?
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-phenylacetic acid;hydrochloride has a molecular weight of 313.82 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-phenylacetic acid;hydrochloride is sourced from PubChem (CID 21127000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).