methyl (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

C13H13Cl2NO3 — CID 3042460

IUPACmethyl (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H13Cl2NO3/c1-19-13(18)11-5-6-12(17)16(11)7-8-9(14)3-2-4-10(8)15/h2-4,11H,5-7H2,1H3/t11-/m0/s1
InChIKeyCOJJNIMKYLDCCA-NSHDSACASA-N
MW302.16 g/mol
LogP2.66
Rot. Bonds3

About methyl (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 3042460) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is methyl (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID3042460
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Namemethyl (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H13Cl2NO3/c1-19-13(18)11-5-6-12(17)16(11)7-8-9(14)3-2-4-10(8)15/h2-4,11H,5-7H2,1H3/t11-/m0/s1
InChIKeyCOJJNIMKYLDCCA-NSHDSACASA-N
XLogP2.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 3042460) is methyl (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(=O)N1Cc1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is COJJNIMKYLDCCA-NSHDSACASA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-19-13(18)11-5-6-12(17)16(11)7-8-9(14)3-2-4-10(8)15/h2-4,11H,5-7H2,1H3/t11-/m0/s1.
What are the key properties of methyl (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 302.16 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 3042460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).