methyl (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylate

C13H15NO4 — CID 42609657

IUPACmethyl (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1
InChIInChI=1S/C13H15NO4/c1-17-13(16)11-7-10(8-14-11)18-12(15)9-5-3-2-4-6-9/h2-6,10-11,14H,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyOHORVVKVWJTDHB-MNOVXSKESA-N
MW249.27 g/mol
LogP0.75
Rot. Bonds3

About methyl (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylate

methyl (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylate (PubChem CID 42609657) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylate
PubChem CID42609657
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1
InChIInChI=1S/C13H15NO4/c1-17-13(16)11-7-10(8-14-11)18-12(15)9-5-3-2-4-6-9/h2-6,10-11,14H,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyOHORVVKVWJTDHB-MNOVXSKESA-N
XLogP0.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylate (CID 42609657) is methyl (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1.
What is the InChIKey of methyl (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylate?
The InChIKey is OHORVVKVWJTDHB-MNOVXSKESA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-13(16)11-7-10(8-14-11)18-12(15)9-5-3-2-4-6-9/h2-6,10-11,14H,7-8H2,1H3/t10-,11+/m1/s1.
What are the key properties of methyl (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylate?
methyl (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylate is sourced from PubChem (CID 42609657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).