methyl 2-[1-[2-(4-benzylphenoxy)ethyl]pyrrolidin-3-yl]acetate

C22H27NO3 — CID 23553367

IUPACmethyl 2-[1-[2-(4-benzylphenoxy)ethyl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(CCOc2ccc(Cc3ccccc3)cc2)C1
InChIInChI=1S/C22H27NO3/c1-25-22(24)16-20-11-12-23(17-20)13-14-26-21-9-7-19(8-10-21)15-18-5-3-2-4-6-18/h2-10,20H,11-17H2,1H3
InChIKeyPDYOMHGHMCZTPO-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.54
Rot. Bonds8

About methyl 2-[1-[2-(4-benzylphenoxy)ethyl]pyrrolidin-3-yl]acetate

methyl 2-[1-[2-(4-benzylphenoxy)ethyl]pyrrolidin-3-yl]acetate (PubChem CID 23553367) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is methyl 2-[1-[2-(4-benzylphenoxy)ethyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(4-benzylphenoxy)ethyl]pyrrolidin-3-yl]acetate
PubChem CID23553367
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Namemethyl 2-[1-[2-(4-benzylphenoxy)ethyl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(CCOc2ccc(Cc3ccccc3)cc2)C1
InChIInChI=1S/C22H27NO3/c1-25-22(24)16-20-11-12-23(17-20)13-14-26-21-9-7-19(8-10-21)15-18-5-3-2-4-6-18/h2-10,20H,11-17H2,1H3
InChIKeyPDYOMHGHMCZTPO-UHFFFAOYSA-N
XLogP3.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(4-benzylphenoxy)ethyl]pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[2-(4-benzylphenoxy)ethyl]pyrrolidin-3-yl]acetate (CID 23553367) is methyl 2-[1-[2-(4-benzylphenoxy)ethyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-(4-benzylphenoxy)ethyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-(4-benzylphenoxy)ethyl]pyrrolidin-3-yl]acetate is COC(=O)CC1CCN(CCOc2ccc(Cc3ccccc3)cc2)C1.
What is the InChIKey of methyl 2-[1-[2-(4-benzylphenoxy)ethyl]pyrrolidin-3-yl]acetate?
The InChIKey is PDYOMHGHMCZTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-25-22(24)16-20-11-12-23(17-20)13-14-26-21-9-7-19(8-10-21)15-18-5-3-2-4-6-18/h2-10,20H,11-17H2,1H3.
What are the key properties of methyl 2-[1-[2-(4-benzylphenoxy)ethyl]pyrrolidin-3-yl]acetate?
methyl 2-[1-[2-(4-benzylphenoxy)ethyl]pyrrolidin-3-yl]acetate has a molecular weight of 353.46 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(4-benzylphenoxy)ethyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 23553367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).