1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenyl)-2,5-dihydropyrrole-1,2-dicarboxylate

C17H20FNO4 — CID 176761693

IUPAC1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C=C(c2ccc(F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H20FNO4/c1-17(2,3)23-16(21)19-10-12(9-14(19)15(20)22-4)11-5-7-13(18)8-6-11/h5-9,14H,10H2,1-4H3/t14-/m1/s1
InChIKeyQWGSWJQLIHFQQE-CQSZACIVSA-N
MW321.35 g/mol
LogP3.00
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenyl)-2,5-dihydropyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenyl)-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 176761693) has the molecular formula C17H20FNO4 and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenyl)-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
PubChem CID176761693
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Name1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C=C(c2ccc(F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H20FNO4/c1-17(2,3)23-16(21)19-10-12(9-14(19)15(20)22-4)11-5-7-13(18)8-6-11/h5-9,14H,10H2,1-4H3/t14-/m1/s1
InChIKeyQWGSWJQLIHFQQE-CQSZACIVSA-N
XLogP3.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(benzyl((tert-butoxy)carbonyl)amino)acetate
CID 10565655
(2R,5R)-2-benzyl-1-methoxycarbonyl-5-methyl-2H-pyrrole-5-carboxylic acid
CID 5459716
dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate
CID 5459719
methyl (2R,5R)-2-benzyl-5-[(2-methoxy-2-oxoethyl)carbamoyl]-5-methyl-2H-pyrrole-1-carboxylate
CID 5459743
2-{[(Tert-butoxy)carbonyl](2-phenylethyl)amino}acetic acid
CID 10588743
tert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 121333367
tert-butyl 2-[(E)-2-(2-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 138973295
methyl 2-[[(2R,5R)-1-acetyl-2-benzyl-5-methyl-2H-pyrrole-5-carbonyl]amino]acetate
CID 5459709
methyl (2R,5R)-2-benzyl-1,5-dimethyl-2H-pyrrole-5-carboxylate
CID 5459728
Methyl 2-[(4-fluorophenyl)methyl-methoxycarbonylamino]-2-methylpropanoate
CID 71568973
methyl (2S)-3-(4-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 177220955
(S)-(-)-N-Boc-5-benzyl-2-oxomorpholine
CID 16213224

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenyl)-2,5-dihydropyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenyl)-2,5-dihydropyrrole-1,2-dicarboxylate (CID 176761693) is 1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenyl)-2,5-dihydropyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenyl)-2,5-dihydropyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenyl)-2,5-dihydropyrrole-1,2-dicarboxylate is COC(=O)[C@H]1C=C(c2ccc(F)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenyl)-2,5-dihydropyrrole-1,2-dicarboxylate?
The InChIKey is QWGSWJQLIHFQQE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20FNO4/c1-17(2,3)23-16(21)19-10-12(9-14(19)15(20)22-4)11-5-7-13(18)8-6-11/h5-9,14H,10H2,1-4H3/t14-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenyl)-2,5-dihydropyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenyl)-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 321.35 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenyl)-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 176761693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).