1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate

C16H21NO4 — CID 91699700

IUPAC1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
SMILESCCCOC(=O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-2-11-20-15(18)14-9-6-10-17(14)16(19)21-12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
InChIKeyNIBYCPDGMGEEAE-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.74
Rot. Bonds5

About 1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate (PubChem CID 91699700) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
PubChem CID91699700
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
SMILESCCCOC(=O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-2-11-20-15(18)14-9-6-10-17(14)16(19)21-12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
InChIKeyNIBYCPDGMGEEAE-UHFFFAOYSA-N
XLogP2.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
CID 100995684
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 10603664
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate
CID 160819971
1-O-benzyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 853482

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate (CID 91699700) is 1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate is CCCOC(=O)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate?
The InChIKey is NIBYCPDGMGEEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-11-20-15(18)14-9-6-10-17(14)16(19)21-12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3.
What are the key properties of 1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.74, 5 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-propyl pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 91699700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).