tert-butyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate

C17H18N2O2 — CID 59765522

IUPACtert-butyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]cc(-c2ccc(C#N)cc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C17H18N2O2/c1-11-15(16(20)21-17(2,3)4)14(10-19-11)13-7-5-12(9-18)6-8-13/h5-8,10,19H,1-4H3
InChIKeyGABTXPFISUOOQP-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate

tert-butyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 59765522) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID59765522
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Nametert-butyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]cc(-c2ccc(C#N)cc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C17H18N2O2/c1-11-15(16(20)21-17(2,3)4)14(10-19-11)13-7-5-12(9-18)6-8-13/h5-8,10,19H,1-4H3
InChIKeyGABTXPFISUOOQP-UHFFFAOYSA-N
XLogP3.82
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 23030189
tert-butyl 5-cyano-2-iodobenzoate
CID 57468510
tert-butyl 4-(4-cyanophenyl)-2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrole-3-carboxylate
CID 69416497
CID 72724003
CID 72724003
tert-butyl 4-(2-cyanothiophen-3-yl)benzoate
CID 18946809
1-O-tert-butyl 3-O-methyl 4-bromo-2,5-dimethylpyrrole-1,3-dicarboxylate;methyl 4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 160895090
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
tert-butyl 4-chloro-3-(4-cyanophenyl)-1-propan-2-ylpyrazole-5-carboxylate
CID 59504859
4-[5-(1-ethoxyethenyl)-4-methyl-1H-pyrrol-3-yl]benzonitrile
CID 142849831
tert-butyl 2-amino-4-cyanopyridine-3-carboxylate
CID 57364515
tert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate
CID 59765510
methyl 5-(4-cyanophenyl)-2,4-dimethylfuran-3-carboxylate
CID 11149502

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of tert-butyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate (CID 59765522) is tert-butyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate is Cc1[nH]cc(-c2ccc(C#N)cc2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is GABTXPFISUOOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-11-15(16(20)21-17(2,3)4)14(10-19-11)13-7-5-12(9-18)6-8-13/h5-8,10,19H,1-4H3.
What are the key properties of tert-butyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
tert-butyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 282.34 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-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 59765522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).