methyl (1R,2S,4R,5S)-4-(hydroxymethyl)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate

C11H17NO4 — CID 50937390

IUPACmethyl (1R,2S,4R,5S)-4-(hydroxymethyl)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)[C@@H](CO)[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C11H17NO4/c1-12-7-3-4-8(12)9(11(15)16-2)10(14)6(7)5-13/h6-9,13H,3-5H2,1-2H3/t6-,7-,8+,9-/m0/s1
InChIKeyMFTUJDKAJJIAPZ-MAUMQABQSA-N
MW227.26 g/mol
LogP-0.57
Rot. Bonds2

About methyl (1R,2S,4R,5S)-4-(hydroxymethyl)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2S,4R,5S)-4-(hydroxymethyl)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 50937390) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl (1R,2S,4R,5S)-4-(hydroxymethyl)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4R,5S)-4-(hydroxymethyl)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID50937390
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namemethyl (1R,2S,4R,5S)-4-(hydroxymethyl)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)[C@@H](CO)[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C11H17NO4/c1-12-7-3-4-8(12)9(11(15)16-2)10(14)6(7)5-13/h6-9,13H,3-5H2,1-2H3/t6-,7-,8+,9-/m0/s1
InChIKeyMFTUJDKAJJIAPZ-MAUMQABQSA-N
XLogP-0.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1R,2S,4R,5S)-4-(hydroxymethyl)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
CID 98060994
4-O-ethyl 2-O-methyl (1S,2S,4S,5R,9R)-3-oxo-13-azatricyclo[7.3.1.05,13]tridecane-2,4-dicarboxylate
CID 94347321
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878
7-O-tert-butyl 2-O-methyl (1S,2S,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 124583724
7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 126969683
methyl (4R)-3-hydroxy-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 126703914
CID 158851641
CID 158851641
dimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124925345
methyl 8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22944649
CID 58730962
CID 58730962
cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11040926
methyl 5-methyl-2,4-dioxopyrrolidine-3-carboxylate
CID 126971567

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4R,5S)-4-(hydroxymethyl)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2S,4R,5S)-4-(hydroxymethyl)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 50937390) is methyl (1R,2S,4R,5S)-4-(hydroxymethyl)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,4R,5S)-4-(hydroxymethyl)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,4R,5S)-4-(hydroxymethyl)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C(=O)[C@@H](CO)[C@@H]2CC[C@H]1N2C.
What is the InChIKey of methyl (1R,2S,4R,5S)-4-(hydroxymethyl)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is MFTUJDKAJJIAPZ-MAUMQABQSA-N. The full InChI is InChI=1S/C11H17NO4/c1-12-7-3-4-8(12)9(11(15)16-2)10(14)6(7)5-13/h6-9,13H,3-5H2,1-2H3/t6-,7-,8+,9-/m0/s1.
What are the key properties of methyl (1R,2S,4R,5S)-4-(hydroxymethyl)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2S,4R,5S)-4-(hydroxymethyl)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 227.26 g/mol, XLogP of -0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4R,5S)-4-(hydroxymethyl)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 50937390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).