methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate

C17H23NO6 — CID 53342017

IUPACmethyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@@H](OCc3ccccc3)[C@@H](O)[C@H](O)C[C@@H]1ON2C
InChIInChI=1S/C17H23NO6/c1-18-14-13(17(21)22-2)12(24-18)8-11(19)15(20)16(14)23-9-10-6-4-3-5-7-10/h3-7,11-16,19-20H,8-9H2,1-2H3/t11-,12+,13+,14+,15+,16-/m1/s1
InChIKeyFRCWSTASGCBOIM-QOTRURMSSA-N
MW337.37 g/mol
LogP0.10
Rot. Bonds4

About methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate

methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate (PubChem CID 53342017) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate
PubChem CID53342017
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namemethyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@@H](OCc3ccccc3)[C@@H](O)[C@H](O)C[C@@H]1ON2C
InChIInChI=1S/C17H23NO6/c1-18-14-13(17(21)22-2)12(24-18)8-11(19)15(20)16(14)23-9-10-6-4-3-5-7-10/h3-7,11-16,19-20H,8-9H2,1-2H3/t11-,12+,13+,14+,15+,16-/m1/s1
InChIKeyFRCWSTASGCBOIM-QOTRURMSSA-N
XLogP0.10
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate
CID 139037289
methyl (2R,3R,3aR)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15247995
ethyl (2R)-2-[(3aR,6S,6aS)-1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate
CID 10524495
methyl (2S,3S,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10711839
methyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10711840
methyl (2S,3S,3aR)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10735532
(2R)-2-[(1R,4S,5R,6S)-5-hydroxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde
CID 11185870
ethyl (2R)-2-[(3aR,6S,6aS)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate
CID 15351576
ethyl (2R)-2-[(3aR,6S,6aS)-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate
CID 21672334
benzyl (3aS,4S,6R,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 25242616
benzyl (3aS,4S,6S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 25242761
methyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate
CID 53342016

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate?
The IUPAC name of methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate (CID 53342017) is methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate is COC(=O)[C@@H]1[C@H]2[C@@H](OCc3ccccc3)[C@@H](O)[C@H](O)C[C@@H]1ON2C.
What is the InChIKey of methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate?
The InChIKey is FRCWSTASGCBOIM-QOTRURMSSA-N. The full InChI is InChI=1S/C17H23NO6/c1-18-14-13(17(21)22-2)12(24-18)8-11(19)15(20)16(14)23-9-10-6-4-3-5-7-10/h3-7,11-16,19-20H,8-9H2,1-2H3/t11-,12+,13+,14+,15+,16-/m1/s1.
What are the key properties of methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate?
methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate has a molecular weight of 337.37 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate is sourced from PubChem (CID 53342017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).