(4-tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate

C17H21NO2 — CID 2111915

IUPAC(4-tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H21NO2/c1-17(2,3)14-9-7-13(8-10-14)12-20-16(19)15-6-5-11-18(15)4/h5-11H,12H2,1-4H3
InChIKeyISOBDHSGDXYEGK-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.68
Rot. Bonds3

About (4-tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate

(4-tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate (PubChem CID 2111915) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate
PubChem CID2111915
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(4-tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H21NO2/c1-17(2,3)14-9-7-13(8-10-14)12-20-16(19)15-6-5-11-18(15)4/h5-11H,12H2,1-4H3
InChIKeyISOBDHSGDXYEGK-UHFFFAOYSA-N
XLogP3.68
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate?
The IUPAC name of (4-tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate (CID 2111915) is (4-tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate?
The canonical SMILES for (4-tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate?
The InChIKey is ISOBDHSGDXYEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-17(2,3)14-9-7-13(8-10-14)12-20-16(19)15-6-5-11-18(15)4/h5-11H,12H2,1-4H3.
What are the key properties of (4-tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate?
(4-tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2111915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).