methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-3-carboxylate

C21H25NO3 — CID 18678190

IUPACmethyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CCOc2ccc(Cc3ccccc3)cc2)C1
InChIInChI=1S/C21H25NO3/c1-24-21(23)19-11-12-22(16-19)13-14-25-20-9-7-18(8-10-20)15-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3
InChIKeyPDIDCWZCNBTRIT-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.15
Rot. Bonds7

About methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-3-carboxylate

methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-3-carboxylate (PubChem CID 18678190) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-3-carboxylate
PubChem CID18678190
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namemethyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CCOc2ccc(Cc3ccccc3)cc2)C1
InChIInChI=1S/C21H25NO3/c1-24-21(23)19-11-12-22(16-19)13-14-25-20-9-7-18(8-10-20)15-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3
InChIKeyPDIDCWZCNBTRIT-UHFFFAOYSA-N
XLogP3.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-3-carboxylate (CID 18678190) is methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(CCOc2ccc(Cc3ccccc3)cc2)C1.
What is the InChIKey of methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-3-carboxylate?
The InChIKey is PDIDCWZCNBTRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-24-21(23)19-11-12-22(16-19)13-14-25-20-9-7-18(8-10-20)15-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3.
What are the key properties of methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-3-carboxylate?
methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-3-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 18678190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).