triethyl (4S,6S,7S,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,7,8-tricarboxylate

C22H27NO8 — CID 134865523

IUPACtriethyl (4S,6S,7S,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,7,8-tricarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@@H](C(=O)OCC)N2[C@@H](c3ccccc3)COC(=O)[C@H]12
InChIInChI=1S/C22H27NO8/c1-4-28-19(24)15-16(20(25)29-5-2)18-22(27)31-12-14(13-10-8-7-9-11-13)23(18)17(15)21(26)30-6-3/h7-11,14-18H,4-6,12H2,1-3H3/t14-,15+,16-,17+,18+/m1/s1
InChIKeyRPIZNRAERDMCTC-WKULXVSPSA-N
MW433.46 g/mol
LogP1.26
Rot. Bonds7

About triethyl (4S,6S,7S,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,7,8-tricarboxylate

triethyl (4S,6S,7S,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,7,8-tricarboxylate (PubChem CID 134865523) has the molecular formula C22H27NO8 and a molecular weight of 433.46 g/mol. Its IUPAC name is triethyl (4S,6S,7S,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,7,8-tricarboxylate.

Molecular Properties

Compound Nametriethyl (4S,6S,7S,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,7,8-tricarboxylate
PubChem CID134865523
Molecular FormulaC22H27NO8
Molecular Weight433.46 g/mol
Exact Mass433.17
IUPAC Nametriethyl (4S,6S,7S,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,7,8-tricarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@@H](C(=O)OCC)N2[C@@H](c3ccccc3)COC(=O)[C@H]12
InChIInChI=1S/C22H27NO8/c1-4-28-19(24)15-16(20(25)29-5-2)18-22(27)31-12-14(13-10-8-7-9-11-13)23(18)17(15)21(26)30-6-3/h7-11,14-18H,4-6,12H2,1-3H3/t14-,15+,16-,17+,18+/m1/s1
InChIKeyRPIZNRAERDMCTC-WKULXVSPSA-N
XLogP1.26
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze triethyl (4S,6S,7S,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,7,8-tricarboxylate with MolForge

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Related Compounds

9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate
CID 71560636
trimethyl (2S,3S,4S,5R)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 12012190
2-O-ethyl 4-O-methyl 1-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 13659506
trimethyl (2S,3R,4S,5R)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 59045128
dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 10431628
(1S,2S,6S,9R)-6-phenyl-4,11-dioxa-7-azatricyclo[7.4.0.02,7]tridecane-3,10-dione
CID 10957127
dimethyl (4S,7R,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 11163387
ethyl 2-[(3R,7S,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate
CID 11450361
tert-butyl 2-[(3R,6R,8R,8aS)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate
CID 11530573
2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate
CID 14031404
trimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 14062313
trimethyl (2R,3R,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 14062314

Frequently Asked Questions

What is the IUPAC name of triethyl (4S,6S,7S,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,7,8-tricarboxylate?
The IUPAC name of triethyl (4S,6S,7S,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,7,8-tricarboxylate (CID 134865523) is triethyl (4S,6S,7S,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,7,8-tricarboxylate.
What is the SMILES notation for triethyl (4S,6S,7S,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,7,8-tricarboxylate?
The canonical SMILES for triethyl (4S,6S,7S,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,7,8-tricarboxylate is CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@@H](C(=O)OCC)N2[C@@H](c3ccccc3)COC(=O)[C@H]12.
What is the InChIKey of triethyl (4S,6S,7S,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,7,8-tricarboxylate?
The InChIKey is RPIZNRAERDMCTC-WKULXVSPSA-N. The full InChI is InChI=1S/C22H27NO8/c1-4-28-19(24)15-16(20(25)29-5-2)18-22(27)31-12-14(13-10-8-7-9-11-13)23(18)17(15)21(26)30-6-3/h7-11,14-18H,4-6,12H2,1-3H3/t14-,15+,16-,17+,18+/m1/s1.
What are the key properties of triethyl (4S,6S,7S,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,7,8-tricarboxylate?
triethyl (4S,6S,7S,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,7,8-tricarboxylate has a molecular weight of 433.46 g/mol, XLogP of 1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (4S,6S,7S,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,7,8-tricarboxylate is sourced from PubChem (CID 134865523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).