methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate

C12H13Cl2NO3 — CID 53410341

IUPACmethyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2cccc(Cl)c2Cl)CN1
InChIInChI=1S/C12H13Cl2NO3/c1-17-12(16)9-5-7(6-15-9)18-10-4-2-3-8(13)11(10)14/h2-4,7,9,15H,5-6H2,1H3
InChIKeyQYJPUWKGQGKUHR-UHFFFAOYSA-N
MW290.15 g/mol
LogP2.28
Rot. Bonds3

About methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate

methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 53410341) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate
PubChem CID53410341
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Namemethyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2cccc(Cl)c2Cl)CN1
InChIInChI=1S/C12H13Cl2NO3/c1-17-12(16)9-5-7(6-15-9)18-10-4-2-3-8(13)11(10)14/h2-4,7,9,15H,5-6H2,1H3
InChIKeyQYJPUWKGQGKUHR-UHFFFAOYSA-N
XLogP2.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate (CID 53410341) is methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2cccc(Cl)c2Cl)CN1.
What is the InChIKey of methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is QYJPUWKGQGKUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-17-12(16)9-5-7(6-15-9)18-10-4-2-3-8(13)11(10)14/h2-4,7,9,15H,5-6H2,1H3.
What are the key properties of methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate?
methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 290.15 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 53410341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).