tert-butyl 5-formyl-4-(3-methylphenyl)-3-propyl-1H-pyrrole-2-carboxylate

C20H25NO3 — CID 142993530

IUPACtert-butyl 5-formyl-4-(3-methylphenyl)-3-propyl-1H-pyrrole-2-carboxylate
SMILESCCCc1c(C(=O)OC(C)(C)C)[nH]c(C=O)c1-c1cccc(C)c1
InChIInChI=1S/C20H25NO3/c1-6-8-15-17(14-10-7-9-13(2)11-14)16(12-22)21-18(15)19(23)24-20(3,4)5/h7,9-12,21H,6,8H2,1-5H3
InChIKeyNBDQDXWYYKWFHM-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.71
Rot. Bonds5

About tert-butyl 5-formyl-4-(3-methylphenyl)-3-propyl-1H-pyrrole-2-carboxylate

tert-butyl 5-formyl-4-(3-methylphenyl)-3-propyl-1H-pyrrole-2-carboxylate (PubChem CID 142993530) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is tert-butyl 5-formyl-4-(3-methylphenyl)-3-propyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-formyl-4-(3-methylphenyl)-3-propyl-1H-pyrrole-2-carboxylate
PubChem CID142993530
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Nametert-butyl 5-formyl-4-(3-methylphenyl)-3-propyl-1H-pyrrole-2-carboxylate
SMILESCCCc1c(C(=O)OC(C)(C)C)[nH]c(C=O)c1-c1cccc(C)c1
InChIInChI=1S/C20H25NO3/c1-6-8-15-17(14-10-7-9-13(2)11-14)16(12-22)21-18(15)19(23)24-20(3,4)5/h7,9-12,21H,6,8H2,1-5H3
InChIKeyNBDQDXWYYKWFHM-UHFFFAOYSA-N
XLogP4.71
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-formyl-4-(3-methylphenyl)-3-propyl-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-formyl-4-(3-methylphenyl)-3-propyl-1H-pyrrole-2-carboxylate (CID 142993530) is tert-butyl 5-formyl-4-(3-methylphenyl)-3-propyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-formyl-4-(3-methylphenyl)-3-propyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-formyl-4-(3-methylphenyl)-3-propyl-1H-pyrrole-2-carboxylate is CCCc1c(C(=O)OC(C)(C)C)[nH]c(C=O)c1-c1cccc(C)c1.
What is the InChIKey of tert-butyl 5-formyl-4-(3-methylphenyl)-3-propyl-1H-pyrrole-2-carboxylate?
The InChIKey is NBDQDXWYYKWFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-6-8-15-17(14-10-7-9-13(2)11-14)16(12-22)21-18(15)19(23)24-20(3,4)5/h7,9-12,21H,6,8H2,1-5H3.
What are the key properties of tert-butyl 5-formyl-4-(3-methylphenyl)-3-propyl-1H-pyrrole-2-carboxylate?
tert-butyl 5-formyl-4-(3-methylphenyl)-3-propyl-1H-pyrrole-2-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-formyl-4-(3-methylphenyl)-3-propyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 142993530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).