tert-butyl 3-ethyl-5-formyl-4-(4-methoxycarbonylphenyl)-1H-pyrrole-2-carboxylate

C20H23NO5 — CID 11164170

IUPACtert-butyl 3-ethyl-5-formyl-4-(4-methoxycarbonylphenyl)-1H-pyrrole-2-carboxylate
SMILESCCc1c(C(=O)OC(C)(C)C)[nH]c(C=O)c1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H23NO5/c1-6-14-16(12-7-9-13(10-8-12)18(23)25-5)15(11-22)21-17(14)19(24)26-20(2,3)4/h7-11,21H,6H2,1-5H3
InChIKeyHQHSAUKPBMCJAT-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.80
Rot. Bonds5

About tert-butyl 3-ethyl-5-formyl-4-(4-methoxycarbonylphenyl)-1H-pyrrole-2-carboxylate

tert-butyl 3-ethyl-5-formyl-4-(4-methoxycarbonylphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 11164170) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is tert-butyl 3-ethyl-5-formyl-4-(4-methoxycarbonylphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-5-formyl-4-(4-methoxycarbonylphenyl)-1H-pyrrole-2-carboxylate
PubChem CID11164170
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Nametert-butyl 3-ethyl-5-formyl-4-(4-methoxycarbonylphenyl)-1H-pyrrole-2-carboxylate
SMILESCCc1c(C(=O)OC(C)(C)C)[nH]c(C=O)c1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H23NO5/c1-6-14-16(12-7-9-13(10-8-12)18(23)25-5)15(11-22)21-17(14)19(24)26-20(2,3)4/h7-11,21H,6H2,1-5H3
InChIKeyHQHSAUKPBMCJAT-UHFFFAOYSA-N
XLogP3.80
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate
CID 87678336
4-ethyl-2-formyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 86609514
tert-butyl 5-formyl-4-(3-methylphenyl)-3-propyl-1H-pyrrole-2-carboxylate
CID 142993530
methyl 4-[bis(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]benzoate
CID 11200963
4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 91186163
methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58338883
methyl 4-ethyl-5-(4-methoxycarbonylphenyl)-2-methylfuran-3-carboxylate
CID 11220371
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate
CID 70053647
tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2825670
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate
CID 177490253

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-5-formyl-4-(4-methoxycarbonylphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-5-formyl-4-(4-methoxycarbonylphenyl)-1H-pyrrole-2-carboxylate (CID 11164170) is tert-butyl 3-ethyl-5-formyl-4-(4-methoxycarbonylphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-5-formyl-4-(4-methoxycarbonylphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-5-formyl-4-(4-methoxycarbonylphenyl)-1H-pyrrole-2-carboxylate is CCc1c(C(=O)OC(C)(C)C)[nH]c(C=O)c1-c1ccc(C(=O)OC)cc1.
What is the InChIKey of tert-butyl 3-ethyl-5-formyl-4-(4-methoxycarbonylphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is HQHSAUKPBMCJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-6-14-16(12-7-9-13(10-8-12)18(23)25-5)15(11-22)21-17(14)19(24)26-20(2,3)4/h7-11,21H,6H2,1-5H3.
What are the key properties of tert-butyl 3-ethyl-5-formyl-4-(4-methoxycarbonylphenyl)-1H-pyrrole-2-carboxylate?
tert-butyl 3-ethyl-5-formyl-4-(4-methoxycarbonylphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-5-formyl-4-(4-methoxycarbonylphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11164170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).