methyl 2-ethyl-5-[ethyl(2-methylprop-2-enyl)carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate

C16H24N2O3 — CID 31832696

IUPACmethyl 2-ethyl-5-[ethyl(2-methylprop-2-enyl)carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESC=C(C)CN(CC)C(=O)c1[nH]c(CC)c(C(=O)OC)c1C
InChIInChI=1S/C16H24N2O3/c1-7-12-13(16(20)21-6)11(5)14(17-12)15(19)18(8-2)9-10(3)4/h17H,3,7-9H2,1-2,4-6H3
InChIKeyNDERLFYAJIBHJQ-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.71
Rot. Bonds6

About methyl 2-ethyl-5-[ethyl(2-methylprop-2-enyl)carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate

methyl 2-ethyl-5-[ethyl(2-methylprop-2-enyl)carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 31832696) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 2-ethyl-5-[ethyl(2-methylprop-2-enyl)carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-5-[ethyl(2-methylprop-2-enyl)carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID31832696
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl 2-ethyl-5-[ethyl(2-methylprop-2-enyl)carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESC=C(C)CN(CC)C(=O)c1[nH]c(CC)c(C(=O)OC)c1C
InChIInChI=1S/C16H24N2O3/c1-7-12-13(16(20)21-6)11(5)14(17-12)15(19)18(8-2)9-10(3)4/h17H,3,7-9H2,1-2,4-6H3
InChIKeyNDERLFYAJIBHJQ-UHFFFAOYSA-N
XLogP2.71
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(dipropylcarbamoyl)-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 36679757
5-ethyl-4-methoxycarbonyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
methyl 2-ethyl-5-[ethyl-[[(3R)-oxolan-3-yl]methyl]carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 94815157
methyl 2-ethyl-5-(ethylcarbamoyl)-4-methyl-1H-pyrrole-3-carboxylate
CID 47123246
methyl 5-[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 47794405
4-O-methyl 2-O-[2-oxo-2-(prop-2-ynylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 34966093
methyl 5-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 46559038
methyl 2-ethyl-5-[(2-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 31138635
methyl 5-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 31282221
methyl 5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 134045726
methyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 31448998
methyl 2-ethyl-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 31236986

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-5-[ethyl(2-methylprop-2-enyl)carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-ethyl-5-[ethyl(2-methylprop-2-enyl)carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 31832696) is methyl 2-ethyl-5-[ethyl(2-methylprop-2-enyl)carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-ethyl-5-[ethyl(2-methylprop-2-enyl)carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-ethyl-5-[ethyl(2-methylprop-2-enyl)carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate is C=C(C)CN(CC)C(=O)c1[nH]c(CC)c(C(=O)OC)c1C.
What is the InChIKey of methyl 2-ethyl-5-[ethyl(2-methylprop-2-enyl)carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is NDERLFYAJIBHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-7-12-13(16(20)21-6)11(5)14(17-12)15(19)18(8-2)9-10(3)4/h17H,3,7-9H2,1-2,4-6H3.
What are the key properties of methyl 2-ethyl-5-[ethyl(2-methylprop-2-enyl)carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate?
methyl 2-ethyl-5-[ethyl(2-methylprop-2-enyl)carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-5-[ethyl(2-methylprop-2-enyl)carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 31832696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).