2,4-dichloro-1-methylbenzene;methyl 2-(pyrrolidine-1-carbonylamino)acetate

C15H20Cl2N2O3 — CID 143553484

IUPAC2,4-dichloro-1-methylbenzene;methyl 2-(pyrrolidine-1-carbonylamino)acetate
SMILESCOC(=O)CNC(=O)N1CCCC1.Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C8H14N2O3.C7H6Cl2/c1-13-7(11)6-9-8(12)10-4-2-3-5-10;1-5-2-3-6(8)4-7(5)9/h2-6H2,1H3,(H,9,12);2-4H,1H3
InChIKeyXCMLVRQZXSJCNF-UHFFFAOYSA-N
MW347.24 g/mol
LogP3.27
Rot. Bonds2

About 2,4-dichloro-1-methylbenzene;methyl 2-(pyrrolidine-1-carbonylamino)acetate

2,4-dichloro-1-methylbenzene;methyl 2-(pyrrolidine-1-carbonylamino)acetate (PubChem CID 143553484) has the molecular formula C15H20Cl2N2O3 and a molecular weight of 347.24 g/mol. Its IUPAC name is 2,4-dichloro-1-methylbenzene;methyl 2-(pyrrolidine-1-carbonylamino)acetate.

Molecular Properties

Compound Name2,4-dichloro-1-methylbenzene;methyl 2-(pyrrolidine-1-carbonylamino)acetate
PubChem CID143553484
Molecular FormulaC15H20Cl2N2O3
Molecular Weight347.24 g/mol
Exact Mass346.09
IUPAC Name2,4-dichloro-1-methylbenzene;methyl 2-(pyrrolidine-1-carbonylamino)acetate
SMILESCOC(=O)CNC(=O)N1CCCC1.Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C8H14N2O3.C7H6Cl2/c1-13-7(11)6-9-8(12)10-4-2-3-5-10;1-5-2-3-6(8)4-7(5)9/h2-6H2,1H3,(H,9,12);2-4H,1H3
InChIKeyXCMLVRQZXSJCNF-UHFFFAOYSA-N
XLogP3.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-methylbenzene;methyl 2-(pyrrolidine-1-carbonylamino)acetate?
The IUPAC name of 2,4-dichloro-1-methylbenzene;methyl 2-(pyrrolidine-1-carbonylamino)acetate (CID 143553484) is 2,4-dichloro-1-methylbenzene;methyl 2-(pyrrolidine-1-carbonylamino)acetate.
What is the SMILES notation for 2,4-dichloro-1-methylbenzene;methyl 2-(pyrrolidine-1-carbonylamino)acetate?
The canonical SMILES for 2,4-dichloro-1-methylbenzene;methyl 2-(pyrrolidine-1-carbonylamino)acetate is COC(=O)CNC(=O)N1CCCC1.Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-1-methylbenzene;methyl 2-(pyrrolidine-1-carbonylamino)acetate?
The InChIKey is XCMLVRQZXSJCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3.C7H6Cl2/c1-13-7(11)6-9-8(12)10-4-2-3-5-10;1-5-2-3-6(8)4-7(5)9/h2-6H2,1H3,(H,9,12);2-4H,1H3.
What are the key properties of 2,4-dichloro-1-methylbenzene;methyl 2-(pyrrolidine-1-carbonylamino)acetate?
2,4-dichloro-1-methylbenzene;methyl 2-(pyrrolidine-1-carbonylamino)acetate has a molecular weight of 347.24 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-methylbenzene;methyl 2-(pyrrolidine-1-carbonylamino)acetate is sourced from PubChem (CID 143553484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).