methyl 1-[2-(2-chloro-4-phenylphenoxy)acetyl]pyrrolidine-2-carboxylate

C20H20ClNO4 — CID 112809208

IUPACmethyl 1-[2-(2-chloro-4-phenylphenoxy)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)COc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C20H20ClNO4/c1-25-20(24)17-8-5-11-22(17)19(23)13-26-18-10-9-15(12-16(18)21)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3
InChIKeyQENRZZHRXVAKGY-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.55
Rot. Bonds5

About methyl 1-[2-(2-chloro-4-phenylphenoxy)acetyl]pyrrolidine-2-carboxylate

methyl 1-[2-(2-chloro-4-phenylphenoxy)acetyl]pyrrolidine-2-carboxylate (PubChem CID 112809208) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is methyl 1-[2-(2-chloro-4-phenylphenoxy)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-chloro-4-phenylphenoxy)acetyl]pyrrolidine-2-carboxylate
PubChem CID112809208
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Namemethyl 1-[2-(2-chloro-4-phenylphenoxy)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)COc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C20H20ClNO4/c1-25-20(24)17-8-5-11-22(17)19(23)13-26-18-10-9-15(12-16(18)21)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3
InChIKeyQENRZZHRXVAKGY-UHFFFAOYSA-N
XLogP3.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate
CID 43410117
(2R)-1-[2-(2-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922074
2-(2-chloro-4-phenylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 119645425
methyl 1-[2-(2-aminophenoxy)acetyl]piperidine-2-carboxylate
CID 61106803
2-(2-chloro-4-phenylphenoxy)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 17436000
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
2-[1-[2-(2-chloro-4-phenylphenoxy)acetyl]piperidin-4-yl]acetic acid
CID 119178255
(2R)-1-[2-(2-chloro-5-methylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922094
2-(2-chloro-4-phenylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119401188
(2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid
CID 66264562
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-phenylphenoxy)ethanone
CID 124611392
2-(2-chloro-4-phenylphenoxy)-N-methylacetamide
CID 17466417

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-chloro-4-phenylphenoxy)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(2-chloro-4-phenylphenoxy)acetyl]pyrrolidine-2-carboxylate (CID 112809208) is methyl 1-[2-(2-chloro-4-phenylphenoxy)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-chloro-4-phenylphenoxy)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(2-chloro-4-phenylphenoxy)acetyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)COc1ccc(-c2ccccc2)cc1Cl.
What is the InChIKey of methyl 1-[2-(2-chloro-4-phenylphenoxy)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is QENRZZHRXVAKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-25-20(24)17-8-5-11-22(17)19(23)13-26-18-10-9-15(12-16(18)21)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3.
What are the key properties of methyl 1-[2-(2-chloro-4-phenylphenoxy)acetyl]pyrrolidine-2-carboxylate?
methyl 1-[2-(2-chloro-4-phenylphenoxy)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 373.84 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-chloro-4-phenylphenoxy)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 112809208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).