methyl 5-butyl-1-(2-methylpropyl)pyrrole-2-carboxylate

C14H23NO2 — CID 100793133

IUPACmethyl 5-butyl-1-(2-methylpropyl)pyrrole-2-carboxylate
SMILESCCCCc1ccc(C(=O)OC)n1CC(C)C
InChIInChI=1S/C14H23NO2/c1-5-6-7-12-8-9-13(14(16)17-4)15(12)10-11(2)3/h8-9,11H,5-7,10H2,1-4H3
InChIKeyDINMRSCBHBBEAQ-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.27
Rot. Bonds6

About methyl 5-butyl-1-(2-methylpropyl)pyrrole-2-carboxylate

methyl 5-butyl-1-(2-methylpropyl)pyrrole-2-carboxylate (PubChem CID 100793133) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is methyl 5-butyl-1-(2-methylpropyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-butyl-1-(2-methylpropyl)pyrrole-2-carboxylate
PubChem CID100793133
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Namemethyl 5-butyl-1-(2-methylpropyl)pyrrole-2-carboxylate
SMILESCCCCc1ccc(C(=O)OC)n1CC(C)C
InChIInChI=1S/C14H23NO2/c1-5-6-7-12-8-9-13(14(16)17-4)15(12)10-11(2)3/h8-9,11H,5-7,10H2,1-4H3
InChIKeyDINMRSCBHBBEAQ-UHFFFAOYSA-N
XLogP3.27
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylpropyl)-5-propylpyrrole-2-carboxylic acid
CID 100793036
methyl 5-ethyl-1-propylpyrrole-2-carboxylate
CID 100792535
methyl 5-methyl-1-(2-methylpropyl)-2-propylpyrrole-3-carboxylate
CID 11615623
1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carboxylic acid
CID 100793148
5-butyl-1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide
CID 100793217
(5-butyl-1-ethylpyrrol-2-yl)methanol
CID 100793109
tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate
CID 59444892
methyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate
CID 58009672
methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate
CID 100793547
methyl 1-butan-2-yl-5-(furan-2-ylmethyl)pyrrole-2-carboxylate
CID 133155163
dimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate
CID 139940146
3-[5-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrol-2-yl]propanoic acid
CID 954351

Frequently Asked Questions

What is the IUPAC name of methyl 5-butyl-1-(2-methylpropyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 5-butyl-1-(2-methylpropyl)pyrrole-2-carboxylate (CID 100793133) is methyl 5-butyl-1-(2-methylpropyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-butyl-1-(2-methylpropyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-butyl-1-(2-methylpropyl)pyrrole-2-carboxylate is CCCCc1ccc(C(=O)OC)n1CC(C)C.
What is the InChIKey of methyl 5-butyl-1-(2-methylpropyl)pyrrole-2-carboxylate?
The InChIKey is DINMRSCBHBBEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-5-6-7-12-8-9-13(14(16)17-4)15(12)10-11(2)3/h8-9,11H,5-7,10H2,1-4H3.
What are the key properties of methyl 5-butyl-1-(2-methylpropyl)pyrrole-2-carboxylate?
methyl 5-butyl-1-(2-methylpropyl)pyrrole-2-carboxylate has a molecular weight of 237.34 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butyl-1-(2-methylpropyl)pyrrole-2-carboxylate is sourced from PubChem (CID 100793133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).