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

C14H17NO4 — CID 688168

IUPAC1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO4/c1-18-13(16)12-8-5-9-15(12)14(17)19-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1
InChIKeyBLQYEDXWEDWCNJ-LBPRGKRZSA-N
MW263.29 g/mol
LogP1.96
Rot. Bonds3

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

1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 688168) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID688168
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO4/c1-18-13(16)12-8-5-9-15(12)14(17)19-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1
InChIKeyBLQYEDXWEDWCNJ-LBPRGKRZSA-N
XLogP1.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 688168) is 1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is BLQYEDXWEDWCNJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO4/c1-18-13(16)12-8-5-9-15(12)14(17)19-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 263.29 g/mol, XLogP of 1.96, 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)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 688168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).