ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate

C12H18N2O3 — CID 43953939

IUPACethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NC)c(C)n1C
InChIInChI=1S/C12H18N2O3/c1-6-17-12(16)10-7(2)9(11(15)13-4)8(3)14(10)5/h6H2,1-5H3,(H,13,15)
InChIKeyHTWHROWTYNCKFJ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.18
Rot. Bonds3

About ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate

ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate (PubChem CID 43953939) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate
PubChem CID43953939
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nameethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NC)c(C)n1C
InChIInChI=1S/C12H18N2O3/c1-6-17-12(16)10-7(2)9(11(15)13-4)8(3)14(10)5/h6H2,1-5H3,(H,13,15)
InChIKeyHTWHROWTYNCKFJ-UHFFFAOYSA-N
XLogP1.18
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(4-ethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 4165372
ethyl 4-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 40516740
ethyl 4-[(2-ethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953974
ethyl 1,3,5-trimethyl-4-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate
CID 40516745
ethyl 4-[(2,4-dimethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 7117186
ethyl 1,3,5-trimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate
CID 40516746
ethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate
CID 163793229
ethyl 4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953955
ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 4168784
ethyl 4-[(2,4-difluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43954005
ethyl 1,3,5-trimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrole-2-carboxylate
CID 43953928
ethyl 4-[2-(3-methoxypropylamino)acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42670509

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate (CID 43953939) is ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)NC)c(C)n1C.
What is the InChIKey of ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate?
The InChIKey is HTWHROWTYNCKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-6-17-12(16)10-7(2)9(11(15)13-4)8(3)14(10)5/h6H2,1-5H3,(H,13,15).
What are the key properties of ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate?
ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 43953939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).