methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate

C10H18NO3+ — CID 46878490

IUPACmethyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)[NH+]2C
InChIInChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8-,9+/m0/s1
InChIKeyQIQNNBXHAYSQRY-UYXSQOIJSA-O
MW200.26 g/mol
LogP-1.41
Rot. Bonds1

About methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 46878490) has the molecular formula C10H18NO3+ and a molecular weight of 200.26 g/mol. Its IUPAC name is methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
PubChem CID46878490
Molecular FormulaC10H18NO3+
Molecular Weight200.26 g/mol
Exact Mass200.13
IUPAC Namemethyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)[NH+]2C
InChIInChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8-,9+/m0/s1
InChIKeyQIQNNBXHAYSQRY-UYXSQOIJSA-O
XLogP-1.41
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(-)-Ecgonine methyl ester
CID 104904
8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-hydroxy-8-methyl-, methyl ester, (1R,2R,3S,5S)-
CID 443844
Ecgonine
CID 91460
8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 3-hydroxy-8-methyl-, hydrochloride (1:1), (1R,2R,3S,5S)-
CID 45157630
(2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 443003
Pseudoecgonine
CID 443845
3-Hydroxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid
CID 11972343
Methyl 3-hydroxy-8-methyl-8-azabicyclo(3.2.1)octane-2-carboxylate
CID 251884
methyl (1R,2S,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 14151193
Ecgonine methyl ester hydrochloride
CID 162352
Ecgonine ethyl ester
CID 18656861
(1R,2S,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 12305922

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate (CID 46878490) is methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)[NH+]2C.
What is the InChIKey of methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is QIQNNBXHAYSQRY-UYXSQOIJSA-O. The full InChI is InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8-,9+/m0/s1.
What are the key properties of methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 200.26 g/mol, XLogP of -1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 46878490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).