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

C24H29NO6 — CID 23624043

IUPAC2-hydroxybenzoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2.O=C(O)c1ccccc1O
InChIInChI=1S/C17H23NO3.C7H6O3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;8-6-4-2-1-3-5(6)7(9)10/h2-6,13-16,19H,7-11H2,1H3;1-4,8H,(H,9,10)/t13-,14+,15?,16?;
InChIKeyIZZLGHLOPJMTHW-ZZJGABIISA-N
MW427.50 g/mol
LogP3.02
Rot. Bonds5

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

2-hydroxybenzoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate (PubChem CID 23624043) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-hydroxybenzoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name2-hydroxybenzoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
PubChem CID23624043
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name2-hydroxybenzoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2.O=C(O)c1ccccc1O
InChIInChI=1S/C17H23NO3.C7H6O3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;8-6-4-2-1-3-5(6)7(9)10/h2-6,13-16,19H,7-11H2,1H3;1-4,8H,(H,9,10)/t13-,14+,15?,16?;
InChIKeyIZZLGHLOPJMTHW-ZZJGABIISA-N
XLogP3.02
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybenzoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?
The IUPAC name of 2-hydroxybenzoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate (CID 23624043) is 2-hydroxybenzoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for 2-hydroxybenzoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?
The canonical SMILES for 2-hydroxybenzoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate is CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2.O=C(O)c1ccccc1O.
What is the InChIKey of 2-hydroxybenzoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?
The InChIKey is IZZLGHLOPJMTHW-ZZJGABIISA-N. The full InChI is InChI=1S/C17H23NO3.C7H6O3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;8-6-4-2-1-3-5(6)7(9)10/h2-6,13-16,19H,7-11H2,1H3;1-4,8H,(H,9,10)/t13-,14+,15?,16?;.
What are the key properties of 2-hydroxybenzoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?
2-hydroxybenzoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate has a molecular weight of 427.50 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybenzoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 23624043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).