1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate

C15H19NO4 — CID 86326307

IUPAC1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(C)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO4/c1-15(13(17)19-2)9-6-10-16(15)14(18)20-11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3/t15-/m0/s1
InChIKeyUUZYJNOJPVEUBY-HNNXBMFYSA-N
MW277.32 g/mol
LogP2.35
Rot. Bonds3

About 1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 86326307) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
PubChem CID86326307
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(C)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO4/c1-15(13(17)19-2)9-6-10-16(15)14(18)20-11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3/t15-/m0/s1
InChIKeyUUZYJNOJPVEUBY-HNNXBMFYSA-N
XLogP2.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
benzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate
CID 59548489
1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 86625219
dibenzyl 2-hydroxypyrrolidine-1,2-dicarboxylate
CID 22215050
(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590
1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate
CID 134969660
benzyl 2,2-diphenylpyrrolidine-1-carboxylate
CID 166443554
benzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 25194663
dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate
CID 151279854
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 23316670

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate (CID 86326307) is 1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@]1(C)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is UUZYJNOJPVEUBY-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(13(17)19-2)9-6-10-16(15)14(18)20-11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 277.32 g/mol, XLogP of 2.35, 3 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)-2-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 86326307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).