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

C16H27NO8 — CID 70582074

IUPAC(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;tetrahydrate
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2.O.O.O.O
InChIInChI=1S/C16H19NO4.4H2O/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);4*1H2/t11-,12+,13-,14+;;;;/m0..../s1
InChIKeyQJGRIEQXYYYAMR-JBLKBCCSSA-N
MW361.39 g/mol
LogP-1.52
Rot. Bonds3

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

(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;tetrahydrate (PubChem CID 70582074) has the molecular formula C16H27NO8 and a molecular weight of 361.39 g/mol. Its IUPAC name is (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;tetrahydrate.

Molecular Properties

Compound Name(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;tetrahydrate
PubChem CID70582074
Molecular FormulaC16H27NO8
Molecular Weight361.39 g/mol
Exact Mass361.17
IUPAC Name(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;tetrahydrate
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2.O.O.O.O
InChIInChI=1S/C16H19NO4.4H2O/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);4*1H2/t11-,12+,13-,14+;;;;/m0..../s1
InChIKeyQJGRIEQXYYYAMR-JBLKBCCSSA-N
XLogP-1.52
TPSA192.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 5-1.52
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;tetrahydrate?
The IUPAC name of (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;tetrahydrate (CID 70582074) is (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;tetrahydrate.
What is the SMILES notation for (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;tetrahydrate?
The canonical SMILES for (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;tetrahydrate is CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2.O.O.O.O.
What is the InChIKey of (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;tetrahydrate?
The InChIKey is QJGRIEQXYYYAMR-JBLKBCCSSA-N. The full InChI is InChI=1S/C16H19NO4.4H2O/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);4*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;tetrahydrate?
(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;tetrahydrate has a molecular weight of 361.39 g/mol, XLogP of -1.52, 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;tetrahydrate is sourced from PubChem (CID 70582074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).