methyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate

C15H23NO6 — CID 135017154

IUPACmethyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@H]1C[C@H](CO)O[C@@H]12
InChIInChI=1S/C15H23NO6/c1-14(2,3)12-16-11(18)9-5-8(6-17)22-10(9)15(16,7-21-12)13(19)20-4/h8-10,12,17H,5-7H2,1-4H3/t8-,9-,10+,12-,15-/m1/s1
InChIKeyLOOQAAQDKXSSSZ-FXSJXDCYSA-N
MW313.35 g/mol
LogP-0.09
Rot. Bonds2

About methyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate

methyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate (PubChem CID 135017154) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
PubChem CID135017154
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Namemethyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@H]1C[C@H](CO)O[C@@H]12
InChIInChI=1S/C15H23NO6/c1-14(2,3)12-16-11(18)9-5-8(6-17)22-10(9)15(16,7-21-12)13(19)20-4/h8-10,12,17H,5-7H2,1-4H3/t8-,9-,10+,12-,15-/m1/s1
InChIKeyLOOQAAQDKXSSSZ-FXSJXDCYSA-N
XLogP-0.09
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate with MolForge

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Related Compounds

methyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(iodomethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 53238415
(1R,4R,7S,8R)-4-tert-butyl-8-hydroxy-7-methyl-3,10-dioxa-5-azatricyclo[6.3.0.01,5]undecane-6,11-dione
CID 139193002
methyl (1R,2S,6R,9R)-2,4,9-trimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 57872164
methyl (3aR,6R,6aS)-6-(hydroxymethyl)-2,5,6a-trimethyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 57872224
(1S,2S,6R,9S)-9-tert-butyl-2,4-dimethyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde
CID 58995119
methyl (1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 59560685
methyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate
CID 147510023
methyl (3S,6R,7R,7aS)-3-tert-butyl-7-hydroxy-6-(3-hydroxypropyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 45258410
methyl (1R,2S,4S,6R,9R)-9-tert-butyl-4-(iodomethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 53238416
[(3R,3aS,4S,6aS)-4-[(2R,3R)-3-acetyloxy-4-hydroxy-2-methylbutyl]-3a-hydroxy-1,3-dimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrol-6a-yl]methyl acetate
CID 56945931
methyl (1S,2S,4R,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 102085919

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The IUPAC name of methyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate (CID 135017154) is methyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate is COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@H]1C[C@H](CO)O[C@@H]12.
What is the InChIKey of methyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The InChIKey is LOOQAAQDKXSSSZ-FXSJXDCYSA-N. The full InChI is InChI=1S/C15H23NO6/c1-14(2,3)12-16-11(18)9-5-8(6-17)22-10(9)15(16,7-21-12)13(19)20-4/h8-10,12,17H,5-7H2,1-4H3/t8-,9-,10+,12-,15-/m1/s1.
What are the key properties of methyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
methyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate has a molecular weight of 313.35 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4R,6R,9R)-9-tert-butyl-4-(hydroxymethyl)-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate is sourced from PubChem (CID 135017154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).