1-O-benzyl 2-O-methyl (2S)-4-ethenyl-2,5-dihydropyrrole-1,2-dicarboxylate

C16H17NO4 — CID 11323659

IUPAC1-O-benzyl 2-O-methyl (2S)-4-ethenyl-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESC=CC1=C[C@@H](C(=O)OC)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H17NO4/c1-3-12-9-14(15(18)20-2)17(10-12)16(19)21-11-13-7-5-4-6-8-13/h3-9,14H,1,10-11H2,2H3/t14-/m0/s1
InChIKeyKCGMWIRAJYHVSM-AWEZNQCLSA-N
MW287.31 g/mol
LogP2.29
Rot. Bonds4

About 1-O-benzyl 2-O-methyl (2S)-4-ethenyl-2,5-dihydropyrrole-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S)-4-ethenyl-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 11323659) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S)-4-ethenyl-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S)-4-ethenyl-2,5-dihydropyrrole-1,2-dicarboxylate
PubChem CID11323659
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name1-O-benzyl 2-O-methyl (2S)-4-ethenyl-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESC=CC1=C[C@@H](C(=O)OC)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H17NO4/c1-3-12-9-14(15(18)20-2)17(10-12)16(19)21-11-13-7-5-4-6-8-13/h3-9,14H,1,10-11H2,2H3/t14-/m0/s1
InChIKeyKCGMWIRAJYHVSM-AWEZNQCLSA-N
XLogP2.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate
CID 90283225
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
CID 123446649
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate
CID 67044013
1-O-benzyl 3-O-methyl (3R,6S)-6-(1-hydroxyethyl)piperidine-1,3-dicarboxylate
CID 86727705
3-O-benzyl 4-O-methyl (4S)-1,3-oxazolidine-3,4-dicarboxylate
CID 14630870
1-O-benzyl 3-O-methyl (3R,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 71225946
1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate
CID 86727789
1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 139490475
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S)-4-ethenyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S)-4-ethenyl-2,5-dihydropyrrole-1,2-dicarboxylate (CID 11323659) is 1-O-benzyl 2-O-methyl (2S)-4-ethenyl-2,5-dihydropyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S)-4-ethenyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S)-4-ethenyl-2,5-dihydropyrrole-1,2-dicarboxylate is C=CC1=C[C@@H](C(=O)OC)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S)-4-ethenyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The InChIKey is KCGMWIRAJYHVSM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17NO4/c1-3-12-9-14(15(18)20-2)17(10-12)16(19)21-11-13-7-5-4-6-8-13/h3-9,14H,1,10-11H2,2H3/t14-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S)-4-ethenyl-2,5-dihydropyrrole-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S)-4-ethenyl-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 287.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S)-4-ethenyl-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 11323659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).