dimethyl (4S,7R,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate

C19H23NO6 — CID 134864068

IUPACdimethyl (4S,7R,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1C2C(=O)OC[C@H](c3ccccc3)N2C(C)(C)[C@@H]1C(=O)OC
InChIInChI=1S/C19H23NO6/c1-19(2)14(17(22)25-4)13(16(21)24-3)15-18(23)26-10-12(20(15)19)11-8-6-5-7-9-11/h5-9,12-15H,10H2,1-4H3/t12-,13+,14+,15?/m1/s1
InChIKeySYSZYZPDUMFKIF-CXJJLCSMSA-N
MW361.39 g/mol
LogP1.33
Rot. Bonds3

About dimethyl (4S,7R,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate

dimethyl (4S,7R,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate (PubChem CID 134864068) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is dimethyl (4S,7R,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,7R,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
PubChem CID134864068
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Namedimethyl (4S,7R,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1C2C(=O)OC[C@H](c3ccccc3)N2C(C)(C)[C@@H]1C(=O)OC
InChIInChI=1S/C19H23NO6/c1-19(2)14(17(22)25-4)13(16(21)24-3)15-18(23)26-10-12(20(15)19)11-8-6-5-7-9-11/h5-9,12-15H,10H2,1-4H3/t12-,13+,14+,15?/m1/s1
InChIKeySYSZYZPDUMFKIF-CXJJLCSMSA-N
XLogP1.33
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.33
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,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[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
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 134954677
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate
CID 134954681
2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-2-prop-2-enyl-1-prop-2-ynyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate
CID 135072898
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,7R,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
The IUPAC name of dimethyl (4S,7R,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate (CID 134864068) is dimethyl (4S,7R,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate.
What is the SMILES notation for dimethyl (4S,7R,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
The canonical SMILES for dimethyl (4S,7R,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate is COC(=O)[C@@H]1C2C(=O)OC[C@H](c3ccccc3)N2C(C)(C)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (4S,7R,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
The InChIKey is SYSZYZPDUMFKIF-CXJJLCSMSA-N. The full InChI is InChI=1S/C19H23NO6/c1-19(2)14(17(22)25-4)13(16(21)24-3)15-18(23)26-10-12(20(15)19)11-8-6-5-7-9-11/h5-9,12-15H,10H2,1-4H3/t12-,13+,14+,15?/m1/s1.
What are the key properties of dimethyl (4S,7R,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
dimethyl (4S,7R,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate has a molecular weight of 361.39 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,7R,8S)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate is sourced from PubChem (CID 134864068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).