ethyl N-[3-cyano-4-methyl-5-(2-methylpropyl)-1H-pyrrol-2-yl]carbamate

C13H19N3O2 — CID 12539212

IUPACethyl N-[3-cyano-4-methyl-5-(2-methylpropyl)-1H-pyrrol-2-yl]carbamate
SMILESCCOC(=O)Nc1[nH]c(CC(C)C)c(C)c1C#N
InChIInChI=1S/C13H19N3O2/c1-5-18-13(17)16-12-10(7-14)9(4)11(15-12)6-8(2)3/h8,15H,5-6H2,1-4H3,(H,16,17)
InChIKeyJXFYEDWECXXAJW-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.96
Rot. Bonds4

About ethyl N-[3-cyano-4-methyl-5-(2-methylpropyl)-1H-pyrrol-2-yl]carbamate

ethyl N-[3-cyano-4-methyl-5-(2-methylpropyl)-1H-pyrrol-2-yl]carbamate (PubChem CID 12539212) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl N-[3-cyano-4-methyl-5-(2-methylpropyl)-1H-pyrrol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-cyano-4-methyl-5-(2-methylpropyl)-1H-pyrrol-2-yl]carbamate
PubChem CID12539212
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nameethyl N-[3-cyano-4-methyl-5-(2-methylpropyl)-1H-pyrrol-2-yl]carbamate
SMILESCCOC(=O)Nc1[nH]c(CC(C)C)c(C)c1C#N
InChIInChI=1S/C13H19N3O2/c1-5-18-13(17)16-12-10(7-14)9(4)11(15-12)6-8(2)3/h8,15H,5-6H2,1-4H3,(H,16,17)
InChIKeyJXFYEDWECXXAJW-UHFFFAOYSA-N
XLogP2.96
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-(3-cyano-5-ethyl-4-methyl-1H-pyrrol-2-yl)carbamate
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(2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide
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ethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-cyano-4-methyl-5-(2-methylpropyl)-1H-pyrrol-2-yl]carbamate?
The IUPAC name of ethyl N-[3-cyano-4-methyl-5-(2-methylpropyl)-1H-pyrrol-2-yl]carbamate (CID 12539212) is ethyl N-[3-cyano-4-methyl-5-(2-methylpropyl)-1H-pyrrol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[3-cyano-4-methyl-5-(2-methylpropyl)-1H-pyrrol-2-yl]carbamate?
The canonical SMILES for ethyl N-[3-cyano-4-methyl-5-(2-methylpropyl)-1H-pyrrol-2-yl]carbamate is CCOC(=O)Nc1[nH]c(CC(C)C)c(C)c1C#N.
What is the InChIKey of ethyl N-[3-cyano-4-methyl-5-(2-methylpropyl)-1H-pyrrol-2-yl]carbamate?
The InChIKey is JXFYEDWECXXAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-5-18-13(17)16-12-10(7-14)9(4)11(15-12)6-8(2)3/h8,15H,5-6H2,1-4H3,(H,16,17).
What are the key properties of ethyl N-[3-cyano-4-methyl-5-(2-methylpropyl)-1H-pyrrol-2-yl]carbamate?
ethyl N-[3-cyano-4-methyl-5-(2-methylpropyl)-1H-pyrrol-2-yl]carbamate has a molecular weight of 249.31 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-cyano-4-methyl-5-(2-methylpropyl)-1H-pyrrol-2-yl]carbamate is sourced from PubChem (CID 12539212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).