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

C17H19NO6 — CID 11163387

IUPACdimethyl (4S,7R,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)CN2[C@@H](c3ccccc3)COC(=O)[C@H]12
InChIInChI=1S/C17H19NO6/c1-22-15(19)11-8-18-12(10-6-4-3-5-7-10)9-24-17(21)14(18)13(11)16(20)23-2/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13+,14-/m0/s1
InChIKeyJGEKLNVNGYDQNZ-DGAVXFQQSA-N
MW333.34 g/mol
LogP0.55
Rot. Bonds3

About 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

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 (PubChem CID 11163387) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (4S,7R,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
PubChem CID11163387
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Namedimethyl (4S,7R,8R,8aS)-1-oxo-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)CN2[C@@H](c3ccccc3)COC(=O)[C@H]12
InChIInChI=1S/C17H19NO6/c1-22-15(19)11-8-18-12(10-6-4-3-5-7-10)9-24-17(21)14(18)13(11)16(20)23-2/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13+,14-/m0/s1
InChIKeyJGEKLNVNGYDQNZ-DGAVXFQQSA-N
XLogP0.55
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
(1S,2R,6S,9S,10R)-1,4-dimethyl-9-phenyl-10-propan-2-yl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione
CID 10871986
methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
CID 11210462
2-O-ethyl 4-O-methyl 1-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 13659506
methyl (3R,5aS,9aR,10aR)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
CID 101255112
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
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
ethyl 2-[(3R,7R,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 15922348
(4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
CID 25179616

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1[C@@H](C(=O)OC)CN2[C@@H](c3ccccc3)COC(=O)[C@H]12.
What is the InChIKey of 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?
The InChIKey is JGEKLNVNGYDQNZ-DGAVXFQQSA-N. The full InChI is InChI=1S/C17H19NO6/c1-22-15(19)11-8-18-12(10-6-4-3-5-7-10)9-24-17(21)14(18)13(11)16(20)23-2/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13+,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 333.34 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11163387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).