methyl 4-(4-chlorophenoxy)pyrrolidine-2-carboxylate

C12H14ClNO3 — CID 14036187

IUPACmethyl 4-(4-chlorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccc(Cl)cc2)CN1
InChIInChI=1S/C12H14ClNO3/c1-16-12(15)11-6-10(7-14-11)17-9-4-2-8(13)3-5-9/h2-5,10-11,14H,6-7H2,1H3
InChIKeyGQEDFZBZDWBFIH-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.62
Rot. Bonds3

About methyl 4-(4-chlorophenoxy)pyrrolidine-2-carboxylate

methyl 4-(4-chlorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 14036187) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl 4-(4-chlorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenoxy)pyrrolidine-2-carboxylate
PubChem CID14036187
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl 4-(4-chlorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccc(Cl)cc2)CN1
InChIInChI=1S/C12H14ClNO3/c1-16-12(15)11-6-10(7-14-11)17-9-4-2-8(13)3-5-9/h2-5,10-11,14H,6-7H2,1H3
InChIKeyGQEDFZBZDWBFIH-UHFFFAOYSA-N
XLogP1.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenoxy)pyrrolidine-2-carboxylate (CID 14036187) is methyl 4-(4-chlorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenoxy)pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccc(Cl)cc2)CN1.
What is the InChIKey of methyl 4-(4-chlorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is GQEDFZBZDWBFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-16-12(15)11-6-10(7-14-11)17-9-4-2-8(13)3-5-9/h2-5,10-11,14H,6-7H2,1H3.
What are the key properties of methyl 4-(4-chlorophenoxy)pyrrolidine-2-carboxylate?
methyl 4-(4-chlorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 255.70 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 14036187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).