methyl 2-methyl-5-(2-methyl-6-oxoheptan-2-yl)-1H-pyrrole-3-carboxylate

C15H23NO3 — CID 602058

IUPACmethyl 2-methyl-5-(2-methyl-6-oxoheptan-2-yl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C(C)(C)CCCC(C)=O)[nH]c1C
InChIInChI=1S/C15H23NO3/c1-10(17)7-6-8-15(3,4)13-9-12(11(2)16-13)14(18)19-5/h9,16H,6-8H2,1-5H3
InChIKeySDZHIYIQBIJYPF-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.15
Rot. Bonds6

About methyl 2-methyl-5-(2-methyl-6-oxoheptan-2-yl)-1H-pyrrole-3-carboxylate

methyl 2-methyl-5-(2-methyl-6-oxoheptan-2-yl)-1H-pyrrole-3-carboxylate (PubChem CID 602058) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl 2-methyl-5-(2-methyl-6-oxoheptan-2-yl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-(2-methyl-6-oxoheptan-2-yl)-1H-pyrrole-3-carboxylate
PubChem CID602058
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl 2-methyl-5-(2-methyl-6-oxoheptan-2-yl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C(C)(C)CCCC(C)=O)[nH]c1C
InChIInChI=1S/C15H23NO3/c1-10(17)7-6-8-15(3,4)13-9-12(11(2)16-13)14(18)19-5/h9,16H,6-8H2,1-5H3
InChIKeySDZHIYIQBIJYPF-UHFFFAOYSA-N
XLogP3.15
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-(2-methyl-6-oxoheptan-2-yl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-(2-methyl-6-oxoheptan-2-yl)-1H-pyrrole-3-carboxylate (CID 602058) is methyl 2-methyl-5-(2-methyl-6-oxoheptan-2-yl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-(2-methyl-6-oxoheptan-2-yl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-(2-methyl-6-oxoheptan-2-yl)-1H-pyrrole-3-carboxylate is COC(=O)c1cc(C(C)(C)CCCC(C)=O)[nH]c1C.
What is the InChIKey of methyl 2-methyl-5-(2-methyl-6-oxoheptan-2-yl)-1H-pyrrole-3-carboxylate?
The InChIKey is SDZHIYIQBIJYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(17)7-6-8-15(3,4)13-9-12(11(2)16-13)14(18)19-5/h9,16H,6-8H2,1-5H3.
What are the key properties of methyl 2-methyl-5-(2-methyl-6-oxoheptan-2-yl)-1H-pyrrole-3-carboxylate?
methyl 2-methyl-5-(2-methyl-6-oxoheptan-2-yl)-1H-pyrrole-3-carboxylate has a molecular weight of 265.35 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-(2-methyl-6-oxoheptan-2-yl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 602058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).