(1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

C16H19NO4 — CID 6541386

IUPAC(1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN1[C@@H]2CC[C@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2
InChIInChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13+,14-/m1/s1
InChIKeyGVGYEFKIHJTNQZ-ZOBORPQBSA-N
MW289.33 g/mol
LogP1.78
Rot. Bonds3

About (1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

(1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 6541386) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID6541386
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN1[C@@H]2CC[C@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2
InChIInChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13+,14-/m1/s1
InChIKeyGVGYEFKIHJTNQZ-ZOBORPQBSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid with MolForge

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Related Compounds

(2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;methyl (2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 159379314
methyl (1R,2S,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644005
methyl (3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 5315982
CID 87317016
CID 87317016
cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69019997
methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid
CID 67574114
ethanol;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69027756
1,1,2,2,2-pentadeuterioethyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165340290
[2-[(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methoxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 22898553
methyl (1R,2S,3S,5S)-3-benzoyloxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 171381176
methyl 3-benzoyloxy-8-(deuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 54559878
2-amino-2-methylpropan-1-ol;methyl (2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 174952043

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid (CID 6541386) is (1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid is CN1[C@@H]2CC[C@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2.
What is the InChIKey of (1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is GVGYEFKIHJTNQZ-ZOBORPQBSA-N. The full InChI is InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13+,14-/m1/s1.
What are the key properties of (1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
(1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 6541386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).