(1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C16H19NO4 — CID 90704167

IUPAC(1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)(C(=O)O)C2
InChIInChI=1S/C16H19NO4/c1-17-12-7-8-13(17)10-16(9-12,15(19)20)21-14(18)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,19,20)/t12-,13+,16?
InChIKeyHJUUWLMWXYSDNS-OCZCAGDBSA-N
MW289.33 g/mol
LogP1.92
Rot. Bonds3

About (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid

(1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 90704167) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID90704167
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)(C(=O)O)C2
InChIInChI=1S/C16H19NO4/c1-17-12-7-8-13(17)10-16(9-12,15(19)20)21-14(18)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,19,20)/t12-,13+,16?
InChIKeyHJUUWLMWXYSDNS-OCZCAGDBSA-N
XLogP1.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-chlorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 171989640
1-benzoyloxycyclopropane-1-carboxylic acid
CID 170565634
3-(3-hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 103377903
8-methyl-3-(1-phenylethenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171958767
methyl (1R,5S)-8-methyl-3-(3,4,5-trimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 983186
methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 70100630
methyl 4-benzoyloxy-1,2,2,6,6-pentamethylpiperidine-4-carboxylate
CID 5282357
(1-methylcyclopropyl) benzoate
CID 14416714
8-methyl-3-(2-methylanilino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 60992317
methyl 3-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 69106450
1-adamantyl benzoate
CID 2753105
3-(2-fluoroanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 60993756

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 90704167) is (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)(C(=O)O)C2.
What is the InChIKey of (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is HJUUWLMWXYSDNS-OCZCAGDBSA-N. The full InChI is InChI=1S/C16H19NO4/c1-17-12-7-8-13(17)10-16(9-12,15(19)20)21-14(18)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,19,20)/t12-,13+,16?.
What are the key properties of (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
(1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 90704167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).