dimethyl (4S,6S,7S,8R)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate

C25H27NO6 — CID 134971007

IUPACdimethyl (4S,6S,7S,8R)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
SMILESCOC(=O)[C@H]1C2C(=O)OC[C@](C)(c3ccccc3)N2[C@](C)(c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C25H27NO6/c1-24(16-11-7-5-8-12-16)15-32-23(29)20-18(21(27)30-3)19(22(28)31-4)25(2,26(20)24)17-13-9-6-10-14-17/h5-14,18-20H,15H2,1-4H3/t18-,19-,20?,24-,25-/m1/s1
InChIKeyRBAOQADHFHWZBH-WHGRCOBYSA-N
MW437.49 g/mol
LogP2.64
Rot. Bonds4

About dimethyl (4S,6S,7S,8R)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate

dimethyl (4S,6S,7S,8R)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate (PubChem CID 134971007) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is dimethyl (4S,6S,7S,8R)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,6S,7S,8R)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
PubChem CID134971007
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Namedimethyl (4S,6S,7S,8R)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
SMILESCOC(=O)[C@H]1C2C(=O)OC[C@](C)(c3ccccc3)N2[C@](C)(c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C25H27NO6/c1-24(16-11-7-5-8-12-16)15-32-23(29)20-18(21(27)30-3)19(22(28)31-4)25(2,26(20)24)17-13-9-6-10-14-17/h5-14,18-20H,15H2,1-4H3/t18-,19-,20?,24-,25-/m1/s1
InChIKeyRBAOQADHFHWZBH-WHGRCOBYSA-N
XLogP2.64
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (4S,6S,7S,8R)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate with MolForge

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Related Compounds

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CID 71560636
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate
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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
Fipgrsdcihkljx-qxczdipssa-
CID 21763610
(4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
CID 134865520
trimethyl (2S,3R,4S,5R)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 59045128
trimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 15352813
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
methyl (3R,6R,7S,8aS)-5-oxo-3,7-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 10784115
dimethyl (4R,6R,7S,8R)-1-oxo-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
CID 10938480

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,6S,7S,8R)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
The IUPAC name of dimethyl (4S,6S,7S,8R)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate (CID 134971007) is dimethyl (4S,6S,7S,8R)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate.
What is the SMILES notation for dimethyl (4S,6S,7S,8R)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
The canonical SMILES for dimethyl (4S,6S,7S,8R)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate is COC(=O)[C@H]1C2C(=O)OC[C@](C)(c3ccccc3)N2[C@](C)(c2ccccc2)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (4S,6S,7S,8R)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
The InChIKey is RBAOQADHFHWZBH-WHGRCOBYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-24(16-11-7-5-8-12-16)15-32-23(29)20-18(21(27)30-3)19(22(28)31-4)25(2,26(20)24)17-13-9-6-10-14-17/h5-14,18-20H,15H2,1-4H3/t18-,19-,20?,24-,25-/m1/s1.
What are the key properties of dimethyl (4S,6S,7S,8R)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate?
dimethyl (4S,6S,7S,8R)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate has a molecular weight of 437.49 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,6S,7S,8R)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate is sourced from PubChem (CID 134971007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).