benzyl 3-ethyl-1H-pyrrole-2-carboxylate

C14H15NO2 — CID 15747151

IUPACbenzyl 3-ethyl-1H-pyrrole-2-carboxylate
SMILESCCc1cc[nH]c1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO2/c1-2-12-8-9-15-13(12)14(16)17-10-11-6-4-3-5-7-11/h3-9,15H,2,10H2,1H3
InChIKeyDYBBHNSUBOOWMB-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.93
Rot. Bonds4

About benzyl 3-ethyl-1H-pyrrole-2-carboxylate

benzyl 3-ethyl-1H-pyrrole-2-carboxylate (PubChem CID 15747151) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is benzyl 3-ethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-ethyl-1H-pyrrole-2-carboxylate
PubChem CID15747151
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namebenzyl 3-ethyl-1H-pyrrole-2-carboxylate
SMILESCCc1cc[nH]c1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO2/c1-2-12-8-9-15-13(12)14(16)17-10-11-6-4-3-5-7-11/h3-9,15H,2,10H2,1H3
InChIKeyDYBBHNSUBOOWMB-UHFFFAOYSA-N
XLogP2.93
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl 3,5-dimethyl-4-ethyl-2-pyrrolecarboxylate
CID 563688
Ethyl 2-methyl-4-phenyl-1h-pyrrole-3-carboxylate
CID 230431
Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
CID 657433
1H-Pyrrole-2-carboxylic acid, 3,5-dimethyl-, ethyl ester
CID 137477
benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2738239
Benzyl 5-[(acetyloxy)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 563951
2-Methyl-4-phenyl-1H-pyrrole-3-carboxylic acid methyl ester
CID 910657
Pyrrolostatin
CID 5353914
3-methyl-1H-pyrrole-2-carboxylic acid
CID 7140352
Ethyl 1H-pyrrole-2-carboxylate
CID 255670
Benzyl 4-ethyl-5-formyl-3-methyl-2-pyrrolecarboxylate
CID 698834
Methyl 5-phenyl-1H-pyrrole-2-carboxylate
CID 11217902

Frequently Asked Questions

What is the IUPAC name of benzyl 3-ethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 3-ethyl-1H-pyrrole-2-carboxylate (CID 15747151) is benzyl 3-ethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 3-ethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 3-ethyl-1H-pyrrole-2-carboxylate is CCc1cc[nH]c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-ethyl-1H-pyrrole-2-carboxylate?
The InChIKey is DYBBHNSUBOOWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-2-12-8-9-15-13(12)14(16)17-10-11-6-4-3-5-7-11/h3-9,15H,2,10H2,1H3.
What are the key properties of benzyl 3-ethyl-1H-pyrrole-2-carboxylate?
benzyl 3-ethyl-1H-pyrrole-2-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-ethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 15747151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).