3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate

C18H23NO4 — CID 101441182

IUPAC3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate
SMILESCOC(=O)[C@]1(C)N=C(c2ccccc2)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO4/c1-17(2,3)23-15(20)13-11-14(12-9-7-6-8-10-12)19-18(13,4)16(21)22-5/h6-10,13H,11H2,1-5H3/t13-,18+/m0/s1
InChIKeyXZUJSBJZVOPYTE-SCLBCKFNSA-N
MW317.38 g/mol
LogP2.77
Rot. Bonds3

About 3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate

3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate (PubChem CID 101441182) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate
PubChem CID101441182
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate
SMILESCOC(=O)[C@]1(C)N=C(c2ccccc2)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO4/c1-17(2,3)23-15(20)13-11-14(12-9-7-6-8-10-12)19-18(13,4)16(21)22-5/h6-10,13H,11H2,1-5H3/t13-,18+/m0/s1
InChIKeyXZUJSBJZVOPYTE-SCLBCKFNSA-N
XLogP2.77
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate with MolForge

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Related Compounds

tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 138979616
2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate
CID 70676111
3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate
CID 132597008
1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate
CID 23641173
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-(2-methylphenyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate
CID 134959729
trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
2-O-tert-butyl 4-O-methyl (2R,4S)-1-[2-(benzylamino)ethyl]-4-methylpyrrolidine-2,4-dicarboxylate
CID 11079339
methyl (5S)-5-[(1R)-1-hydroxy-2-methylpropyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 10265510
4-O-tert-butyl 3-O-methyl 5-phenyl-3-trimethylsilyloxy-2H-furan-3,4-dicarboxylate
CID 177417685
tert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 132966135
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate (CID 101441182) is 3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate is COC(=O)[C@]1(C)N=C(c2ccccc2)C[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate?
The InChIKey is XZUJSBJZVOPYTE-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H23NO4/c1-17(2,3)23-15(20)13-11-14(12-9-7-6-8-10-12)19-18(13,4)16(21)22-5/h6-10,13H,11H2,1-5H3/t13-,18+/m0/s1.
What are the key properties of 3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate?
3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate has a molecular weight of 317.38 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate is sourced from PubChem (CID 101441182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).