methyl (2R,3R,6S)-3-hydroxy-6-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C12H21NO5 — CID 18446786

IUPACmethyl (2R,3R,6S)-3-hydroxy-6-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOCO[C@H]1CC2[C@@H](C(=O)OC)[C@H](O)CC1N2C
InChIInChI=1S/C12H21NO5/c1-13-7-4-9(14)11(12(15)17-3)8(13)5-10(7)18-6-16-2/h7-11,14H,4-6H2,1-3H3/t7?,8?,9-,10+,11-/m1/s1
InChIKeyBBQMCGKWLGHZBA-WFHLCSITSA-N
MW259.30 g/mol
LogP-0.40
Rot. Bonds4

About methyl (2R,3R,6S)-3-hydroxy-6-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (2R,3R,6S)-3-hydroxy-6-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 18446786) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is methyl (2R,3R,6S)-3-hydroxy-6-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,6S)-3-hydroxy-6-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID18446786
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Namemethyl (2R,3R,6S)-3-hydroxy-6-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOCO[C@H]1CC2[C@@H](C(=O)OC)[C@H](O)CC1N2C
InChIInChI=1S/C12H21NO5/c1-13-7-4-9(14)11(12(15)17-3)8(13)5-10(7)18-6-16-2/h7-11,14H,4-6H2,1-3H3/t7?,8?,9-,10+,11-/m1/s1
InChIKeyBBQMCGKWLGHZBA-WFHLCSITSA-N
XLogP-0.40
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6S)-3-hydroxy-6-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2R,3R,6S)-3-hydroxy-6-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 18446786) is methyl (2R,3R,6S)-3-hydroxy-6-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,6S)-3-hydroxy-6-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2R,3R,6S)-3-hydroxy-6-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COCO[C@H]1CC2[C@@H](C(=O)OC)[C@H](O)CC1N2C.
What is the InChIKey of methyl (2R,3R,6S)-3-hydroxy-6-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is BBQMCGKWLGHZBA-WFHLCSITSA-N. The full InChI is InChI=1S/C12H21NO5/c1-13-7-4-9(14)11(12(15)17-3)8(13)5-10(7)18-6-16-2/h7-11,14H,4-6H2,1-3H3/t7?,8?,9-,10+,11-/m1/s1.
What are the key properties of methyl (2R,3R,6S)-3-hydroxy-6-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2R,3R,6S)-3-hydroxy-6-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 259.30 g/mol, XLogP of -0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6S)-3-hydroxy-6-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 18446786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).