methyl 5-[2-cyanoethyl(methyl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate

C15H21N3O3 — CID 60609896

IUPACmethyl 5-[2-cyanoethyl(methyl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)N(C)CCC#N)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C15H21N3O3/c1-5-7-11-12(15(20)21-4)10(2)17-13(11)14(19)18(3)9-6-8-16/h17H,5-7,9H2,1-4H3
InChIKeySWQYBRSNIUTUQH-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.05
Rot. Bonds6

About methyl 5-[2-cyanoethyl(methyl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate

methyl 5-[2-cyanoethyl(methyl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate (PubChem CID 60609896) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 5-[2-cyanoethyl(methyl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-cyanoethyl(methyl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
PubChem CID60609896
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Namemethyl 5-[2-cyanoethyl(methyl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)N(C)CCC#N)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C15H21N3O3/c1-5-7-11-12(15(20)21-4)10(2)17-13(11)14(19)18(3)9-6-8-16/h17H,5-7,9H2,1-4H3
InChIKeySWQYBRSNIUTUQH-UHFFFAOYSA-N
XLogP2.05
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-cyanoethyl(methyl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-cyanoethyl(methyl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate (CID 60609896) is methyl 5-[2-cyanoethyl(methyl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-cyanoethyl(methyl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-cyanoethyl(methyl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate is CCCc1c(C(=O)N(C)CCC#N)[nH]c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[2-cyanoethyl(methyl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The InChIKey is SWQYBRSNIUTUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-5-7-11-12(15(20)21-4)10(2)17-13(11)14(19)18(3)9-6-8-16/h17H,5-7,9H2,1-4H3.
What are the key properties of methyl 5-[2-cyanoethyl(methyl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-cyanoethyl(methyl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-cyanoethyl(methyl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 60609896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).