tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

C16H25NO3 — CID 11076809

IUPACtert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OC(C)(C)C)c(C)c1C(=O)C(C)(C)C
InChIInChI=1S/C16H25NO3/c1-9-11(13(18)15(3,4)5)10(2)17-12(9)14(19)20-16(6,7)8/h17H,1-8H3
InChIKeyZQWVKHUFBZTBPF-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 11076809) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID11076809
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OC(C)(C)C)c(C)c1C(=O)C(C)(C)C
InChIInChI=1S/C16H25NO3/c1-9-11(13(18)15(3,4)5)10(2)17-12(9)14(19)20-16(6,7)8/h17H,1-8H3
InChIKeyZQWVKHUFBZTBPF-UHFFFAOYSA-N
XLogP3.82
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2825670
tert-butyl 3,5-dimethyl-4-(thiophene-3-carbonyl)-1H-pyrrole-2-carboxylate
CID 177498336
4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 91186163
tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 177083245
tert-butyl 2,3,4,5,6-pentamethylbenzoate
CID 22996594
3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid
CID 71082712
2-[[2-(diethylamino)ethylamino]methyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 159375194
tert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11116944
2-[3-[2-(dimethylamino)ethylamino]propyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 142762618
tert-butyl 4-(3-methoxy-3-oxopropyl)-5-[2-[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]ethenyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 85293939
2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate
CID 143553288
2-O-(cyanomethyl) 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2660216

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 11076809) is tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1C(=O)C(C)(C)C.
What is the InChIKey of tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is ZQWVKHUFBZTBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-9-11(13(18)15(3,4)5)10(2)17-12(9)14(19)20-16(6,7)8/h17H,1-8H3.
What are the key properties of tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11076809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).