(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

C13H19NO5 — CID 139193002

IUPAC(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
SMILESC[C@@H]1C(=O)N2[C@@H](C(C)(C)C)OC[C@@]23C(=O)OC[C@@]13O
InChIInChI=1S/C13H19NO5/c1-7-8(15)14-9(11(2,3)4)18-5-12(14)10(16)19-6-13(7,12)17/h7,9,17H,5-6H2,1-4H3/t7-,9-,12+,13-/m1/s1
InChIKeyRBHMXALBMYYFEW-HRHBAESBSA-N
MW269.30 g/mol
LogP-0.11
Rot. Bonds

About (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

(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 (PubChem CID 139193002) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139193002
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name(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
SMILESC[C@@H]1C(=O)N2[C@@H](C(C)(C)C)OC[C@@]23C(=O)OC[C@@]13O
InChIInChI=1S/C13H19NO5/c1-7-8(15)14-9(11(2,3)4)18-5-12(14)10(16)19-6-13(7,12)17/h7,9,17H,5-6H2,1-4H3/t7-,9-,12+,13-/m1/s1
InChIKeyRBHMXALBMYYFEW-HRHBAESBSA-N
XLogP-0.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 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,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-1,6,7-trimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 23651092
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
methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-7-(methoxymethyl)-1-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 168339364
methyl (1R,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-7-(methoxymethyl)-1,6-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 168339367
(3R,3aS,4R,6aS)-3a-hydroxy-6a-(hydroxymethyl)-1,3,4-trimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
CID 90662143
methyl (3R,3aS,4R,6aR)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate
CID 90662145
methyl (4R)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate
CID 362055
(4R)-3a-hydroxy-6a-(hydroxymethyl)-1,3,4-trimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
CID 362056
Methyl 3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate
CID 494503
3a-Hydroxy-6a-(hydroxymethyl)-1,3,4-trimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
CID 494504
methyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10565202

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C(=O)N2[C@@H](C(C)(C)C)OC[C@@]23C(=O)OC[C@@]13O.
What is the InChIKey of (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?
The InChIKey is RBHMXALBMYYFEW-HRHBAESBSA-N. The full InChI is InChI=1S/C13H19NO5/c1-7-8(15)14-9(11(2,3)4)18-5-12(14)10(16)19-6-13(7,12)17/h7,9,17H,5-6H2,1-4H3/t7-,9-,12+,13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 269.30 g/mol, XLogP of -0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139193002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).