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

C14H23NO4 — CID 101436383

IUPACmethyl (1R,2R,5S)-1-butyl-2-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCC[C@@]12CC[C@@H](CC(=O)[C@H]1CO)N2C(=O)OC
InChIInChI=1S/C14H23NO4/c1-3-4-6-14-7-5-10(15(14)13(18)19-2)8-12(17)11(14)9-16/h10-11,16H,3-9H2,1-2H3/t10-,11+,14+/m0/s1
InChIKeyFIKQUXLNPFREEU-MISXGVKJSA-N
MW269.34 g/mol
LogP1.73
Rot. Bonds4

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

methyl (1R,2R,5S)-1-butyl-2-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 101436383) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl (1R,2R,5S)-1-butyl-2-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5S)-1-butyl-2-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID101436383
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namemethyl (1R,2R,5S)-1-butyl-2-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCC[C@@]12CC[C@@H](CC(=O)[C@H]1CO)N2C(=O)OC
InChIInChI=1S/C14H23NO4/c1-3-4-6-14-7-5-10(15(14)13(18)19-2)8-12(17)11(14)9-16/h10-11,16H,3-9H2,1-2H3/t10-,11+,14+/m0/s1
InChIKeyFIKQUXLNPFREEU-MISXGVKJSA-N
XLogP1.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl (1R,5S)-1-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 101436375
methyl (1R,2S,4R,5S)-1-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 23636284
methyl 4,5,5-tributyl-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 150170409
methyl 2-butyl-5-oxocyclopentane-1-carboxylate
CID 71412365
(2S)-2-butyl-2-(hydroxymethyl)cyclobutan-1-one
CID 15156308
methyl (1S,5R)-6-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 138965826
(5S)-9-acetyl-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one
CID 135039954
methyl (1R,2R,5S)-2-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10821848
trans-methyl (1R,2R)-1-butyl-2-hydroxycyclopentane-1-carboxylate
CID 100924279
butyl 4-oxoazetidine-2-carboxylate
CID 70500424
methyl 2-butyloxirane-2-carboxylate
CID 18471262
methyl 3-[(3S,3aS,5aS,6R,7S,9aR,9bS)-7-butyl-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-8-oxo-1,2,3,4,5,5a,7,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 22213601

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5S)-1-butyl-2-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of methyl (1R,2R,5S)-1-butyl-2-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 101436383) is methyl (1R,2R,5S)-1-butyl-2-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for methyl (1R,2R,5S)-1-butyl-2-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for methyl (1R,2R,5S)-1-butyl-2-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is CCCC[C@@]12CC[C@@H](CC(=O)[C@H]1CO)N2C(=O)OC.
What is the InChIKey of methyl (1R,2R,5S)-1-butyl-2-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FIKQUXLNPFREEU-MISXGVKJSA-N. The full InChI is InChI=1S/C14H23NO4/c1-3-4-6-14-7-5-10(15(14)13(18)19-2)8-12(17)11(14)9-16/h10-11,16H,3-9H2,1-2H3/t10-,11+,14+/m0/s1.
What are the key properties of methyl (1R,2R,5S)-1-butyl-2-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
methyl (1R,2R,5S)-1-butyl-2-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5S)-1-butyl-2-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 101436383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).