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

C16H21NO5 — CID 71312327

IUPAC(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrate
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2.O
InChIInChI=1S/C16H19NO4.H2O/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);1H2/t11-,12+,13-,14+;/m0./s1
InChIKeyFFQVHSAKNBCHHT-BHARVXRSSA-N
MW307.35 g/mol
LogP0.95
Rot. Bonds3

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

(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrate (PubChem CID 71312327) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrate
PubChem CID71312327
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrate
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2.O
InChIInChI=1S/C16H19NO4.H2O/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);1H2/t11-,12+,13-,14+;/m0./s1
InChIKeyFFQVHSAKNBCHHT-BHARVXRSSA-N
XLogP0.95
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrate?
The IUPAC name of (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrate (CID 71312327) is (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrate.
What is the SMILES notation for (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrate?
The canonical SMILES for (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrate is CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2.O.
What is the InChIKey of (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrate?
The InChIKey is FFQVHSAKNBCHHT-BHARVXRSSA-N. The full InChI is InChI=1S/C16H19NO4.H2O/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);1H2/t11-,12+,13-,14+;/m0./s1.
What are the key properties of (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrate?
(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrate has a molecular weight of 307.35 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrate is sourced from PubChem (CID 71312327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).