ethyl 2,4,5-trimethyl-1-propan-2-ylpyrrole-3-carboxylate

C13H21NO2 — CID 14913843

IUPACethyl 2,4,5-trimethyl-1-propan-2-ylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(C)n(C(C)C)c1C
InChIInChI=1S/C13H21NO2/c1-7-16-13(15)12-9(4)10(5)14(8(2)3)11(12)6/h8H,7H2,1-6H3
InChIKeyNKFFJLPGFQMVBC-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.17
Rot. Bonds3

About ethyl 2,4,5-trimethyl-1-propan-2-ylpyrrole-3-carboxylate

ethyl 2,4,5-trimethyl-1-propan-2-ylpyrrole-3-carboxylate (PubChem CID 14913843) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl 2,4,5-trimethyl-1-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4,5-trimethyl-1-propan-2-ylpyrrole-3-carboxylate
PubChem CID14913843
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl 2,4,5-trimethyl-1-propan-2-ylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(C)n(C(C)C)c1C
InChIInChI=1S/C13H21NO2/c1-7-16-13(15)12-9(4)10(5)14(8(2)3)11(12)6/h8H,7H2,1-6H3
InChIKeyNKFFJLPGFQMVBC-UHFFFAOYSA-N
XLogP3.17
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
CID 2742171
methyl 4-acetyl-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 2742170
Methyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2742168
8-Ethoxy-1,3-dimethyl-2-pentyl-2H-cyclohepta[c]pyrrol-4-one
CID 3149364
8-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-4(2H)-one
CID 659814
8-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-4(2H)-one
CID 804120
ethyl 5-[(1E)-N-hydroxyethanimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135449586
1H-Pyrrole-2,4-dicarboxylic acid, 1,3,5-trimethyl-, diethyl ester
CID 226756
ethyl 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 661090
dimethyl 5-methyl-2,3-dihydro-1H-pyrrolizine-6,7-dicarboxylate
CID 2904929
ethyl 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 227593
4-Acetyl-1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 2779812

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,5-trimethyl-1-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4,5-trimethyl-1-propan-2-ylpyrrole-3-carboxylate (CID 14913843) is ethyl 2,4,5-trimethyl-1-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4,5-trimethyl-1-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4,5-trimethyl-1-propan-2-ylpyrrole-3-carboxylate is CCOC(=O)c1c(C)c(C)n(C(C)C)c1C.
What is the InChIKey of ethyl 2,4,5-trimethyl-1-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is NKFFJLPGFQMVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-7-16-13(15)12-9(4)10(5)14(8(2)3)11(12)6/h8H,7H2,1-6H3.
What are the key properties of ethyl 2,4,5-trimethyl-1-propan-2-ylpyrrole-3-carboxylate?
ethyl 2,4,5-trimethyl-1-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,5-trimethyl-1-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 14913843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).