methyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate

C12H13Cl2NO2 — CID 51616375

IUPACmethyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO2/c1-17-12(16)9-4-5-15-11(9)8-3-2-7(13)6-10(8)14/h2-3,6,9,11,15H,4-5H2,1H3/t9-,11+/m1/s1
InChIKeyRFRBPJHBTIEEOF-KOLCDFICSA-N
MW274.15 g/mol
LogP2.82
Rot. Bonds2

About methyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate

methyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate (PubChem CID 51616375) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is methyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate
PubChem CID51616375
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Namemethyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO2/c1-17-12(16)9-4-5-15-11(9)8-3-2-7(13)6-10(8)14/h2-3,6,9,11,15H,4-5H2,1H3/t9-,11+/m1/s1
InChIKeyRFRBPJHBTIEEOF-KOLCDFICSA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate (CID 51616375) is methyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CCN[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is RFRBPJHBTIEEOF-KOLCDFICSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-17-12(16)9-4-5-15-11(9)8-3-2-7(13)6-10(8)14/h2-3,6,9,11,15H,4-5H2,1H3/t9-,11+/m1/s1.
What are the key properties of methyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate?
methyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate has a molecular weight of 274.15 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 51616375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).