2-oxopropyl (2R,3S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate

C19H24NO5+ — CID 59889745

IUPAC2-oxopropyl (2R,3S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILESCC(=O)COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)[NH+]2C
InChIInChI=1S/C19H23NO5/c1-12(21)11-24-19(23)17-15-9-8-14(20(15)2)10-16(17)25-18(22)13-6-4-3-5-7-13/h3-7,14-17H,8-11H2,1-2H3/p+1/t14?,15?,16-,17+/m0/s1
InChIKeyPWKOZCZBPFAXTO-SJJHQCBESA-O
MW346.40 g/mol
LogP0.41
Rot. Bonds5

About 2-oxopropyl (2R,3S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate

2-oxopropyl (2R,3S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 59889745) has the molecular formula C19H24NO5+ and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-oxopropyl (2R,3S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name2-oxopropyl (2R,3S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
PubChem CID59889745
Molecular FormulaC19H24NO5+
Molecular Weight346.40 g/mol
Exact Mass346.16
IUPAC Name2-oxopropyl (2R,3S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILESCC(=O)COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)[NH+]2C
InChIInChI=1S/C19H23NO5/c1-12(21)11-24-19(23)17-15-9-8-14(20(15)2)10-16(17)25-18(22)13-6-4-3-5-7-13/h3-7,14-17H,8-11H2,1-2H3/p+1/t14?,15?,16-,17+/m0/s1
InChIKeyPWKOZCZBPFAXTO-SJJHQCBESA-O
XLogP0.41
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-oxopropyl (2R,3S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate chloride
CID 57397073
dihydroxy-[[(2R,3S)-8-methyl-2-(2-oxopropoxycarbonyl)-8-azoniabicyclo[3.2.1]octan-3-yl]oxy]-phenylphosphanium
CID 59889751
benzoic acid;bis(methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);bis(methyl 3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);dihydrate
CID 157301976
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-acetylphenyl)methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 90747920
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162
methyl 3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 22336410
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
3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid
CID 71232384
(5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate
CID 170673859

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl (2R,3S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of 2-oxopropyl (2R,3S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate (CID 59889745) is 2-oxopropyl (2R,3S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for 2-oxopropyl (2R,3S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for 2-oxopropyl (2R,3S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate is CC(=O)COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)[NH+]2C.
What is the InChIKey of 2-oxopropyl (2R,3S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is PWKOZCZBPFAXTO-SJJHQCBESA-O. The full InChI is InChI=1S/C19H23NO5/c1-12(21)11-24-19(23)17-15-9-8-14(20(15)2)10-16(17)25-18(22)13-6-4-3-5-7-13/h3-7,14-17H,8-11H2,1-2H3/p+1/t14?,15?,16-,17+/m0/s1.
What are the key properties of 2-oxopropyl (2R,3S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate?
2-oxopropyl (2R,3S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 346.40 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl (2R,3S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 59889745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).