methyl 1-benzylpyrrolidine-3-carboxylate

C13H17NO2 — CID 4610751

IUPACmethyl 1-benzylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C13H17NO2/c1-16-13(15)12-7-8-14(10-12)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyGDWFCUOFVSNTTG-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.68
Rot. Bonds3

About methyl 1-benzylpyrrolidine-3-carboxylate

methyl 1-benzylpyrrolidine-3-carboxylate (PubChem CID 4610751) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 1-benzylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzylpyrrolidine-3-carboxylate
PubChem CID4610751
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 1-benzylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C13H17NO2/c1-16-13(15)12-7-8-14(10-12)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyGDWFCUOFVSNTTG-UHFFFAOYSA-N
XLogP1.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-benzylpyrrolidine-3-carboxylate (CID 4610751) is methyl 1-benzylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-benzylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-benzylpyrrolidine-3-carboxylate is COC(=O)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of methyl 1-benzylpyrrolidine-3-carboxylate?
The InChIKey is GDWFCUOFVSNTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-16-13(15)12-7-8-14(10-12)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3.
What are the key properties of methyl 1-benzylpyrrolidine-3-carboxylate?
methyl 1-benzylpyrrolidine-3-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzylpyrrolidine-3-carboxylate is sourced from PubChem (CID 4610751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).