1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate

C18H21NO5 — CID 139490475

IUPAC1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CCC1(C=O)CCN(C(=O)OCc2ccccc2)C1C(=O)OC
InChIInChI=1S/C18H21NO5/c1-3-9-18(13-20)10-11-19(15(18)16(21)23-2)17(22)24-12-14-7-5-4-6-8-14/h3-8,13,15H,1,9-12H2,2H3
InChIKeyYQNQYTPYDDBBAZ-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.33
Rot. Bonds6

About 1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 139490475) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID139490475
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CCC1(C=O)CCN(C(=O)OCc2ccccc2)C1C(=O)OC
InChIInChI=1S/C18H21NO5/c1-3-9-18(13-20)10-11-19(15(18)16(21)23-2)17(22)24-12-14-7-5-4-6-8-14/h3-8,13,15H,1,9-12H2,2H3
InChIKeyYQNQYTPYDDBBAZ-UHFFFAOYSA-N
XLogP2.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 2-O-methyl (2S,3R)-3-[(dimethylamino)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793325
1-O-benzyl 2-O-methyl (2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793123
1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 134864947
benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate
CID 155793169
1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
8-O-benzyl 7-O-methyl 1,4-dioxa-8-azaspiro[4.5]decane-7,8-dicarboxylate
CID 15123244
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
1-O-benzyl 2-O-methyl (2S)-4-ethenyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 11323659
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
1-O-benzyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 14751355
1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate
CID 90283225
3-O-benzyl 4-O-methyl (4S)-1,3-oxazolidine-3,4-dicarboxylate
CID 14630870

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 139490475) is 1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CCC1(C=O)CCN(C(=O)OCc2ccccc2)C1C(=O)OC.
What is the InChIKey of 1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is YQNQYTPYDDBBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-3-9-18(13-20)10-11-19(15(18)16(21)23-2)17(22)24-12-14-7-5-4-6-8-14/h3-8,13,15H,1,9-12H2,2H3.
What are the key properties of 1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 139490475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).