methyl 1-benzyl-4-hydroxypyrrolidine-2-carboxylate

C13H17NO3 — CID 14116991

IUPACmethyl 1-benzyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(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
InChIKeyJYJKFDHLEYMLDX-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.79
Rot. Bonds3

About methyl 1-benzyl-4-hydroxypyrrolidine-2-carboxylate

methyl 1-benzyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 14116991) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 1-benzyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID14116991
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 1-benzyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(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
InChIKeyJYJKFDHLEYMLDX-UHFFFAOYSA-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 1-benzyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-benzyl-4-hydroxypyrrolidine-2-carboxylate (CID 14116991) is methyl 1-benzyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is JYJKFDHLEYMLDX-UHFFFAOYSA-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.
What are the key properties of methyl 1-benzyl-4-hydroxypyrrolidine-2-carboxylate?
methyl 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 1-benzyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 14116991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).