methyl 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylate

C17H19NO3 — CID 1485120

IUPACmethyl 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccc(C(C)(C)C)cc2)c[nH]1
InChIInChI=1S/C17H19NO3/c1-17(2,3)13-7-5-11(6-8-13)15(19)12-9-14(18-10-12)16(20)21-4/h5-10,18H,1-4H3
InChIKeyDMJSGVWEUDHQKR-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.33
Rot. Bonds3

About methyl 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylate

methyl 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylate (PubChem CID 1485120) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylate
PubChem CID1485120
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namemethyl 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccc(C(C)(C)C)cc2)c[nH]1
InChIInChI=1S/C17H19NO3/c1-17(2,3)13-7-5-11(6-8-13)15(19)12-9-14(18-10-12)16(20)21-4/h5-10,18H,1-4H3
InChIKeyDMJSGVWEUDHQKR-UHFFFAOYSA-N
XLogP3.33
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylate (CID 1485120) is methyl 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylate is COC(=O)c1cc(C(=O)c2ccc(C(C)(C)C)cc2)c[nH]1.
What is the InChIKey of methyl 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylate?
The InChIKey is DMJSGVWEUDHQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-17(2,3)13-7-5-11(6-8-13)15(19)12-9-14(18-10-12)16(20)21-4/h5-10,18H,1-4H3.
What are the key properties of methyl 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylate?
methyl 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 1485120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).