1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate

C16H19NO5 — CID 123446649

IUPAC1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
SMILESC=COC1CC(C(=O)OC)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H19NO5/c1-3-21-13-9-14(15(18)20-2)17(10-13)16(19)22-11-12-7-5-4-6-8-12/h3-8,13-14H,1,9-11H2,2H3
InChIKeyAVLISCPIVCNXLU-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.10
Rot. Bonds5

About 1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate (PubChem CID 123446649) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
PubChem CID123446649
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
SMILESC=COC1CC(C(=O)OC)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H19NO5/c1-3-21-13-9-14(15(18)20-2)17(10-13)16(19)22-11-12-7-5-4-6-8-12/h3-8,13-14H,1,9-11H2,2H3
InChIKeyAVLISCPIVCNXLU-UHFFFAOYSA-N
XLogP2.10
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 18654598
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidine-1,2-dicarboxylate
CID 165147747
2-(5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl)acetic acid
CID 118995022
benzyl 4-methoxy-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 18404291
1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 59996114
dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate
CID 162488319
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
dibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate
CID 132525700
1-O-benzyl 2-O-methyl (2R,4R)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11162503
1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
CID 11749045

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate (CID 123446649) is 1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate is C=COC1CC(C(=O)OC)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate?
The InChIKey is AVLISCPIVCNXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-3-21-13-9-14(15(18)20-2)17(10-13)16(19)22-11-12-7-5-4-6-8-12/h3-8,13-14H,1,9-11H2,2H3.
What are the key properties of 1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate has a molecular weight of 305.33 g/mol, XLogP of 2.10, 5 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 4-ethenoxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 123446649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).