methyl 1-benzyl-4,4-dichloro-5-oxopyrrolidine-2-carboxylate

C13H13Cl2NO3 — CID 132938235

IUPACmethyl 1-benzyl-4,4-dichloro-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Cl)(Cl)C(=O)N1Cc1ccccc1
InChIInChI=1S/C13H13Cl2NO3/c1-19-11(17)10-7-13(14,15)12(18)16(10)8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyHCAACUJDXOMVPW-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.13
Rot. Bonds3

About methyl 1-benzyl-4,4-dichloro-5-oxopyrrolidine-2-carboxylate

methyl 1-benzyl-4,4-dichloro-5-oxopyrrolidine-2-carboxylate (PubChem CID 132938235) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is methyl 1-benzyl-4,4-dichloro-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4,4-dichloro-5-oxopyrrolidine-2-carboxylate
PubChem CID132938235
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Namemethyl 1-benzyl-4,4-dichloro-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Cl)(Cl)C(=O)N1Cc1ccccc1
InChIInChI=1S/C13H13Cl2NO3/c1-19-11(17)10-7-13(14,15)12(18)16(10)8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyHCAACUJDXOMVPW-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4,4-dichloro-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-benzyl-4,4-dichloro-5-oxopyrrolidine-2-carboxylate (CID 132938235) is methyl 1-benzyl-4,4-dichloro-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4,4-dichloro-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-4,4-dichloro-5-oxopyrrolidine-2-carboxylate is COC(=O)C1CC(Cl)(Cl)C(=O)N1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-4,4-dichloro-5-oxopyrrolidine-2-carboxylate?
The InChIKey is HCAACUJDXOMVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-19-11(17)10-7-13(14,15)12(18)16(10)8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of methyl 1-benzyl-4,4-dichloro-5-oxopyrrolidine-2-carboxylate?
methyl 1-benzyl-4,4-dichloro-5-oxopyrrolidine-2-carboxylate has a molecular weight of 302.16 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4,4-dichloro-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 132938235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).