2,2-dimethylbutyl 4-acetyl-1H-pyrrole-2-carboxylate

C13H19NO3 — CID 154755040

IUPAC2,2-dimethylbutyl 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCCC(C)(C)COC(=O)c1cc(C(C)=O)c[nH]1
InChIInChI=1S/C13H19NO3/c1-5-13(3,4)8-17-12(16)11-6-10(7-14-11)9(2)15/h6-7,14H,5,8H2,1-4H3
InChIKeyMKFSGACNNXNTAN-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.81
Rot. Bonds5

About 2,2-dimethylbutyl 4-acetyl-1H-pyrrole-2-carboxylate

2,2-dimethylbutyl 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 154755040) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2,2-dimethylbutyl 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylbutyl 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID154755040
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2,2-dimethylbutyl 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCCC(C)(C)COC(=O)c1cc(C(C)=O)c[nH]1
InChIInChI=1S/C13H19NO3/c1-5-13(3,4)8-17-12(16)11-6-10(7-14-11)9(2)15/h6-7,14H,5,8H2,1-4H3
InChIKeyMKFSGACNNXNTAN-UHFFFAOYSA-N
XLogP2.81
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385631
[2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385627
ethyl 5-acetyl-1H-pyrrole-3-carboxylate
CID 58465732
(2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385397
4-acetyl-1H-pyrrole-2-carbohydrazide
CID 2768115
[2-(4-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385740
[(E)-3-phenylprop-2-enyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386000
[2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385525
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 24649039
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385980
(2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386135
[2-(N-methylanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385406

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutyl 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 2,2-dimethylbutyl 4-acetyl-1H-pyrrole-2-carboxylate (CID 154755040) is 2,2-dimethylbutyl 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 2,2-dimethylbutyl 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 2,2-dimethylbutyl 4-acetyl-1H-pyrrole-2-carboxylate is CCC(C)(C)COC(=O)c1cc(C(C)=O)c[nH]1.
What is the InChIKey of 2,2-dimethylbutyl 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is MKFSGACNNXNTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-5-13(3,4)8-17-12(16)11-6-10(7-14-11)9(2)15/h6-7,14H,5,8H2,1-4H3.
What are the key properties of 2,2-dimethylbutyl 4-acetyl-1H-pyrrole-2-carboxylate?
2,2-dimethylbutyl 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutyl 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 154755040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).