methyl (2S,3R)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate

C12H13Cl2NO2 — CID 6485996

IUPACmethyl (2S,3R)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN[C@@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2NO2/c1-17-12(16)7-5-6-15-11(7)10-8(13)3-2-4-9(10)14/h2-4,7,11,15H,5-6H2,1H3/t7-,11+/m1/s1
InChIKeyOJCNQXAYXHHTBC-HQJQHLMTSA-N
MW274.15 g/mol
LogP2.82
Rot. Bonds2

About methyl (2S,3R)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate

methyl (2S,3R)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate (PubChem CID 6485996) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is methyl (2S,3R)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate
PubChem CID6485996
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Namemethyl (2S,3R)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN[C@@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2NO2/c1-17-12(16)7-5-6-15-11(7)10-8(13)3-2-4-9(10)14/h2-4,7,11,15H,5-6H2,1H3/t7-,11+/m1/s1
InChIKeyOJCNQXAYXHHTBC-HQJQHLMTSA-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 (2S,3R)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (2S,3R)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate (CID 6485996) is methyl (2S,3R)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CCN[C@@H]1c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S,3R)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is OJCNQXAYXHHTBC-HQJQHLMTSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-17-12(16)7-5-6-15-11(7)10-8(13)3-2-4-9(10)14/h2-4,7,11,15H,5-6H2,1H3/t7-,11+/m1/s1.
What are the key properties of methyl (2S,3R)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate?
methyl (2S,3R)-2-(2,6-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 (2S,3R)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 6485996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).