methyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate

C13H17NO3 — CID 11470360

IUPACmethyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccccc1
InChIInChI=1S/C13H17NO3/c1-17-13(16)12-7-11(15)9-14(12)8-10-5-3-2-4-6-10/h2-6,11-12,15H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyJYJKFDHLEYMLDX-NEPJUHHUSA-N
MW235.28 g/mol
LogP0.79
Rot. Bonds3

About methyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 11470360) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID11470360
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccccc1
InChIInChI=1S/C13H17NO3/c1-17-13(16)12-7-11(15)9-14(12)8-10-5-3-2-4-6-10/h2-6,11-12,15H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyJYJKFDHLEYMLDX-NEPJUHHUSA-N
XLogP0.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate (CID 11470360) is methyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccccc1.
What is the InChIKey of methyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is JYJKFDHLEYMLDX-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-13(16)12-7-11(15)9-14(12)8-10-5-3-2-4-6-10/h2-6,11-12,15H,7-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of methyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 11470360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).