[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(2-hydroxyphenyl)propanoate

C17H23NO4 — CID 91798509

IUPAC[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(2-hydroxyphenyl)propanoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1O)C2
InChIInChI=1S/C17H23NO4/c1-18-11-6-7-12(18)9-13(8-11)22-17(21)15(10-19)14-4-2-3-5-16(14)20/h2-5,11-13,15,19-20H,6-10H2,1H3/t11-,12+,13?,15?
InChIKeyPZDZDORSRAYCMZ-DOOHLRMFSA-N
MW305.37 g/mol
LogP1.64
Rot. Bonds4

About [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(2-hydroxyphenyl)propanoate

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(2-hydroxyphenyl)propanoate (PubChem CID 91798509) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(2-hydroxyphenyl)propanoate
PubChem CID91798509
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(2-hydroxyphenyl)propanoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1O)C2
InChIInChI=1S/C17H23NO4/c1-18-11-6-7-12(18)9-13(8-11)22-17(21)15(10-19)14-4-2-3-5-16(14)20/h2-5,11-13,15,19-20H,6-10H2,1H3/t11-,12+,13?,15?
InChIKeyPZDZDORSRAYCMZ-DOOHLRMFSA-N
XLogP1.64
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(2-hydroxyphenyl)propanoate?
The IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(2-hydroxyphenyl)propanoate (CID 91798509) is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(2-hydroxyphenyl)propanoate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(2-hydroxyphenyl)propanoate?
The canonical SMILES for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(2-hydroxyphenyl)propanoate is CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1O)C2.
What is the InChIKey of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(2-hydroxyphenyl)propanoate?
The InChIKey is PZDZDORSRAYCMZ-DOOHLRMFSA-N. The full InChI is InChI=1S/C17H23NO4/c1-18-11-6-7-12(18)9-13(8-11)22-17(21)15(10-19)14-4-2-3-5-16(14)20/h2-5,11-13,15,19-20H,6-10H2,1H3/t11-,12+,13?,15?.
What are the key properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(2-hydroxyphenyl)propanoate?
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(2-hydroxyphenyl)propanoate has a molecular weight of 305.37 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(2-hydroxyphenyl)propanoate is sourced from PubChem (CID 91798509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).