methyl 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylate

C14H15BrClNO4 — CID 4253789

IUPACmethyl 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C14H15BrClNO4/c1-20-14(19)11-3-2-6-17(11)13(18)8-21-12-5-4-9(16)7-10(12)15/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyLVUICMAWLVPJIY-UHFFFAOYSA-N
MW376.63 g/mol
LogP2.65
Rot. Bonds4

About methyl 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylate

methyl 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylate (PubChem CID 4253789) has the molecular formula C14H15BrClNO4 and a molecular weight of 376.63 g/mol. Its IUPAC name is methyl 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylate
PubChem CID4253789
Molecular FormulaC14H15BrClNO4
Molecular Weight376.63 g/mol
Exact Mass374.99
IUPAC Namemethyl 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C14H15BrClNO4/c1-20-14(19)11-3-2-6-17(11)13(18)8-21-12-5-4-9(16)7-10(12)15/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyLVUICMAWLVPJIY-UHFFFAOYSA-N
XLogP2.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.63
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylate (CID 4253789) is methyl 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of methyl 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is LVUICMAWLVPJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO4/c1-20-14(19)11-3-2-6-17(11)13(18)8-21-12-5-4-9(16)7-10(12)15/h4-5,7,11H,2-3,6,8H2,1H3.
What are the key properties of methyl 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylate?
methyl 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 376.63 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 4253789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).