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

C21H27NO6 — CID 135017250

IUPACmethyl (1R,2S,6R,9R)-9-tert-butyl-4-[hydroxy(phenyl)methyl]-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]1CC(C(O)c3ccccc3)O[C@@H]12
InChIInChI=1S/C21H27NO6/c1-20(2,3)18-22-17(24)13-10-14(15(23)12-8-6-5-7-9-12)28-16(13)21(22,11-27-18)19(25)26-4/h5-9,13-16,18,23H,10-11H2,1-4H3/t13-,14?,15?,16+,18-,21-/m1/s1
InChIKeySAUCGTATGJKBGJ-OLDKUJNFSA-N
MW389.45 g/mol
LogP1.65
Rot. Bonds3

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

methyl (1R,2S,6R,9R)-9-tert-butyl-4-[hydroxy(phenyl)methyl]-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate (PubChem CID 135017250) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl (1R,2S,6R,9R)-9-tert-butyl-4-[hydroxy(phenyl)methyl]-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,6R,9R)-9-tert-butyl-4-[hydroxy(phenyl)methyl]-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
PubChem CID135017250
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Namemethyl (1R,2S,6R,9R)-9-tert-butyl-4-[hydroxy(phenyl)methyl]-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]1CC(C(O)c3ccccc3)O[C@@H]12
InChIInChI=1S/C21H27NO6/c1-20(2,3)18-22-17(24)13-10-14(15(23)12-8-6-5-7-9-12)28-16(13)21(22,11-27-18)19(25)26-4/h5-9,13-16,18,23H,10-11H2,1-4H3/t13-,14?,15?,16+,18-,21-/m1/s1
InChIKeySAUCGTATGJKBGJ-OLDKUJNFSA-N
XLogP1.65
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3R,7aS)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
CID 44427034
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-5-oxo-6-[(3-phenyloxiran-2-yl)methyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 135017249
methyl (3R,6S,7S,7aR)-3-tert-butyl-7-hydroxy-5-oxo-6-[(3-phenyloxiran-2-yl)methyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 135017357
methyl (1R,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-7-[(1R)-1-methoxy-2-phenylethyl]-1,6-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 168339370
methyl (1R,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-7-[(1S)-1-methoxy-2-phenylethyl]-1,6-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 168339371
benzyl (9R)-9-hydroxy-4-oxo-3,7-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
CID 353190
(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylic acid
CID 70671313
Benzyl 9-hydroxy-4-oxo-3,7-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
CID 5125680
(3R,7aR)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
CID 11023080
methyl (3R,3aS,4S,6aR)-3a-hydroxy-1,3-dimethyl-4-[(2R)-2-methyl-3-phenylmethoxypropyl]-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate
CID 23630640
(3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(7-hydroxy-6,6-dimethyl-5-oxo-7-phenylhept-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid
CID 46830314
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-5-oxo-6-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 53237957

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,6R,9R)-9-tert-butyl-4-[hydroxy(phenyl)methyl]-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The IUPAC name of methyl (1R,2S,6R,9R)-9-tert-butyl-4-[hydroxy(phenyl)methyl]-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate (CID 135017250) is methyl (1R,2S,6R,9R)-9-tert-butyl-4-[hydroxy(phenyl)methyl]-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,6R,9R)-9-tert-butyl-4-[hydroxy(phenyl)methyl]-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,6R,9R)-9-tert-butyl-4-[hydroxy(phenyl)methyl]-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]1CC(C(O)c3ccccc3)O[C@@H]12.
What is the InChIKey of methyl (1R,2S,6R,9R)-9-tert-butyl-4-[hydroxy(phenyl)methyl]-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
The InChIKey is SAUCGTATGJKBGJ-OLDKUJNFSA-N. The full InChI is InChI=1S/C21H27NO6/c1-20(2,3)18-22-17(24)13-10-14(15(23)12-8-6-5-7-9-12)28-16(13)21(22,11-27-18)19(25)26-4/h5-9,13-16,18,23H,10-11H2,1-4H3/t13-,14?,15?,16+,18-,21-/m1/s1.
What are the key properties of methyl (1R,2S,6R,9R)-9-tert-butyl-4-[hydroxy(phenyl)methyl]-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate?
methyl (1R,2S,6R,9R)-9-tert-butyl-4-[hydroxy(phenyl)methyl]-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,6R,9R)-9-tert-butyl-4-[hydroxy(phenyl)methyl]-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate is sourced from PubChem (CID 135017250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).