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

C30H42N2O12 — CID 139091502

IUPACmethyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-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]1CC(=O)O[C@]12C.COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@H]1CC(=O)O[C@]12C
InChIInChI=1S/2C15H21NO6/c2*1-13(2,3)11-16-10(18)8-6-9(17)22-14(8,4)15(16,7-21-11)12(19)20-5/h2*8,11H,6-7H2,1-5H3/t2*8-,11+,14-,15-/m11/s1
InChIKeyANYUMOWNULGXMW-CUZMWFCISA-N
MW622.67 g/mol
LogP0.93
Rot. Bonds2

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

methyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate (PubChem CID 139091502) has the molecular formula C30H42N2O12 and a molecular weight of 622.67 g/mol. Its IUPAC name is methyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
PubChem CID139091502
Molecular FormulaC30H42N2O12
Molecular Weight622.67 g/mol
Exact Mass622.27
IUPAC Namemethyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-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]1CC(=O)O[C@]12C.COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@H]1CC(=O)O[C@]12C
InChIInChI=1S/2C15H21NO6/c2*1-13(2,3)11-16-10(18)8-6-9(17)22-14(8,4)15(16,7-21-11)12(19)20-5/h2*8,11H,6-7H2,1-5H3/t2*8-,11+,14-,15-/m11/s1
InChIKeyANYUMOWNULGXMW-CUZMWFCISA-N
XLogP0.93
TPSA164.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.67
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Related Compounds

methyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 57872226
methyl (1R,2S,6R,9R)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 46704165
methyl (1R,2S,6R,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 57872191
methyl (1R,2S,6R,9R)-9-(1-iodobutyl)-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 89130761
CID 158415730
CID 158415730
methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (1R,2S,6R,9R)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 158595016
methyl (1S,2S,6R)-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 159130448
methyl (3S,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (1R,2S,6R,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 159696401
(3aR,6R,6aS)-6-(hydroxymethyl)-6,6a-dimethyl-3a,5-dihydro-3H-furo[2,3-c]pyrrole-2,4-dione;(3aR,6R,6aS)-6-(hydroxymethyl)-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate
CID 159699803
dimethylphosphane;methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 160208586

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The IUPAC name of methyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate (CID 139091502) is methyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-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]1CC(=O)O[C@]12C.COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@H]1CC(=O)O[C@]12C.
What is the InChIKey of methyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The InChIKey is ANYUMOWNULGXMW-CUZMWFCISA-N. The full InChI is InChI=1S/2C15H21NO6/c2*1-13(2,3)11-16-10(18)8-6-9(17)22-14(8,4)15(16,7-21-11)12(19)20-5/h2*8,11H,6-7H2,1-5H3/t2*8-,11+,14-,15-/m11/s1.
What are the key properties of methyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
methyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate has a molecular weight of 622.67 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate is sourced from PubChem (CID 139091502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).