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

C21H27NO6 — CID 135017357

IUPACmethyl (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
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@H](CC1OC1c1ccccc1)[C@@H]2O
InChIInChI=1S/C21H27NO6/c1-20(2,3)18-22-17(24)13(16(23)21(22,11-27-18)19(25)26-4)10-14-15(28-14)12-8-6-5-7-9-12/h5-9,13-16,18,23H,10-11H2,1-4H3/t13-,14?,15?,16-,18+,21+/m0/s1
InChIKeyAGNKXNAVQNEPNR-XIXBKTTCSA-N
MW389.45 g/mol
LogP1.65
Rot. Bonds4

About 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

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 (PubChem CID 135017357) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID135017357
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@H](CC1OC1c1ccccc1)[C@@H]2O
InChIInChI=1S/C21H27NO6/c1-20(2,3)18-22-17(24)13(16(23)21(22,11-27-18)19(25)26-4)10-14-15(28-14)12-8-6-5-7-9-12/h5-9,13-16,18,23H,10-11H2,1-4H3/t13-,14?,15?,16-,18+,21+/m0/s1
InChIKeyAGNKXNAVQNEPNR-XIXBKTTCSA-N
XLogP1.65
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 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
(1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 134924675
(1R,2S,4R,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 16724936
methyl (2S)-1-[(2S,3S,5S)-5-hydroxy-5-methyl-2-phenyloxolane-3-carbonyl]pyrrolidine-2-carboxylate
CID 11974371
methyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
CID 134941580
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 (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
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
(3S,6R,7aR)-6-Benzyl-3-tert-butyl-1,6,7,7a-tetrahydro-5-oxopyrrolo[1,2-c]oxazole-6,7a-dicarboxylic Acid 6-Benzyl Ester 7a-Methyl Ester
CID 10874277
2-[(3S,6R,7S,7aR)-3-tert-butyl-7a-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]ethyl benzoate
CID 16724937
[(1S)-1-[(3S,6R,7S,7aS)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate
CID 20599320

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@H](CC1OC1c1ccccc1)[C@@H]2O.
What is the InChIKey of 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?
The InChIKey is AGNKXNAVQNEPNR-XIXBKTTCSA-N. The full InChI is InChI=1S/C21H27NO6/c1-20(2,3)18-22-17(24)13(16(23)21(22,11-27-18)19(25)26-4)10-14-15(28-14)12-8-6-5-7-9-12/h5-9,13-16,18,23H,10-11H2,1-4H3/t13-,14?,15?,16-,18+,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 389.45 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135017357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).