ethyl 1-ethyl-3,5-dimethyl-4-(3-methylbutylcarbamoyl)pyrrole-2-carboxylate

C17H28N2O3 — CID 43954094

IUPACethyl 1-ethyl-3,5-dimethyl-4-(3-methylbutylcarbamoyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCCC(C)C)c(C)n1CC
InChIInChI=1S/C17H28N2O3/c1-7-19-13(6)14(16(20)18-10-9-11(3)4)12(5)15(19)17(21)22-8-2/h11H,7-10H2,1-6H3,(H,18,20)
InChIKeyLPBWQOGWMUUDCU-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.08
Rot. Bonds7

About ethyl 1-ethyl-3,5-dimethyl-4-(3-methylbutylcarbamoyl)pyrrole-2-carboxylate

ethyl 1-ethyl-3,5-dimethyl-4-(3-methylbutylcarbamoyl)pyrrole-2-carboxylate (PubChem CID 43954094) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is ethyl 1-ethyl-3,5-dimethyl-4-(3-methylbutylcarbamoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3,5-dimethyl-4-(3-methylbutylcarbamoyl)pyrrole-2-carboxylate
PubChem CID43954094
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Nameethyl 1-ethyl-3,5-dimethyl-4-(3-methylbutylcarbamoyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCCC(C)C)c(C)n1CC
InChIInChI=1S/C17H28N2O3/c1-7-19-13(6)14(16(20)18-10-9-11(3)4)12(5)15(19)17(21)22-8-2/h11H,7-10H2,1-6H3,(H,18,20)
InChIKeyLPBWQOGWMUUDCU-UHFFFAOYSA-N
XLogP3.08
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-ethyl-4-[2-(2-methoxyphenyl)ethylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 20879091
ethyl 4-[bis(2-methoxyethyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 43954057
ethyl 4-[(3,5-dimethylphenyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 20879123
ethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42674846
ethyl 1-ethyl-3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrole-2-carboxylate
CID 3243321
ethyl 4-(dibutylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 43954055
ethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954253
ethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954261
ethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42823981
ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674301
ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate
CID 43954514
ethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate
CID 42672276

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3,5-dimethyl-4-(3-methylbutylcarbamoyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-ethyl-3,5-dimethyl-4-(3-methylbutylcarbamoyl)pyrrole-2-carboxylate (CID 43954094) is ethyl 1-ethyl-3,5-dimethyl-4-(3-methylbutylcarbamoyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3,5-dimethyl-4-(3-methylbutylcarbamoyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3,5-dimethyl-4-(3-methylbutylcarbamoyl)pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)NCCC(C)C)c(C)n1CC.
What is the InChIKey of ethyl 1-ethyl-3,5-dimethyl-4-(3-methylbutylcarbamoyl)pyrrole-2-carboxylate?
The InChIKey is LPBWQOGWMUUDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-7-19-13(6)14(16(20)18-10-9-11(3)4)12(5)15(19)17(21)22-8-2/h11H,7-10H2,1-6H3,(H,18,20).
What are the key properties of ethyl 1-ethyl-3,5-dimethyl-4-(3-methylbutylcarbamoyl)pyrrole-2-carboxylate?
ethyl 1-ethyl-3,5-dimethyl-4-(3-methylbutylcarbamoyl)pyrrole-2-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3,5-dimethyl-4-(3-methylbutylcarbamoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 43954094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).