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

C21H25NO3 — CID 18678296

IUPACmethyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C21H25NO3/c1-24-21(23)20-8-5-13-22(20)14-15-25-19-11-9-18(10-12-19)16-17-6-3-2-4-7-17/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3
InChIKeyYLBNNYBEKLKTFP-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.29
Rot. Bonds7

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

methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-2-carboxylate (PubChem CID 18678296) 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-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-2-carboxylate
PubChem CID18678296
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namemethyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C21H25NO3/c1-24-21(23)20-8-5-13-22(20)14-15-25-19-11-9-18(10-12-19)16-17-6-3-2-4-7-17/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3
InChIKeyYLBNNYBEKLKTFP-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Org24598 lithium;Org 24598 lithium
CID 23670635
Pyrrolidino-benzylphenoxyethanamine
CID 164472
(2r)-2-[(4-Benzylphenoxy)methyl]pyrrolidine
CID 16222640
(2R)-2-methyl-1-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine
CID 24936098
1-(Pyrrolidin-1-YL)propan-2-YL 2-(4-methoxyphenyl)acetate hydrochloride
CID 6603063
1-[2-(4-Benzyl-phenoxy)-ethyl]-piperidine-4-carboxylic acid ethyl ester
CID 9907252
1-{2-[4-(4-Methoxy-benzyl)-phenoxy]-ethyl}-pyrrolidine
CID 10335638
1-[2-(4-Benzyl-phenoxy)-propyl]-pyrrolidine
CID 10517981
1-[2-(4-Phenethyl-phenoxy)-ethyl]-pyrrolidine
CID 10541927
1-{2-[4-(3-Methoxy-benzyl)-phenoxy]-ethyl}-pyrrolidine
CID 10638789
3-{[4-(4-Benzyl-phenoxy)-butyl]-methyl-amino}-propionic acid ethyl ester
CID 10872321
[4-(4-Benzyl-phenoxy)-butylamino]-acetic acid ethyl ester
CID 11002353

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-2-carboxylate (CID 18678296) is methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1CCOc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-2-carboxylate?
The InChIKey is YLBNNYBEKLKTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-24-21(23)20-8-5-13-22(20)14-15-25-19-11-9-18(10-12-19)16-17-6-3-2-4-7-17/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3.
What are the key properties of methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-2-carboxylate?
methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-2-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 3.29, 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-2-carboxylate is sourced from PubChem (CID 18678296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).