benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate

C14H15NO2 — CID 4182378

IUPACbenzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1cc(C)c(C(=O)OCc2ccccc2)[nH]1
InChIInChI=1S/C14H15NO2/c1-10-8-11(2)15-13(10)14(16)17-9-12-6-4-3-5-7-12/h3-8,15H,9H2,1-2H3
InChIKeyUBZQULOXHJSJTI-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.99
Rot. Bonds3

About benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate

benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 4182378) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID4182378
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namebenzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1cc(C)c(C(=O)OCc2ccccc2)[nH]1
InChIInChI=1S/C14H15NO2/c1-10-8-11(2)15-13(10)14(16)17-9-12-6-4-3-5-7-12/h3-8,15H,9H2,1-2H3
InChIKeyUBZQULOXHJSJTI-UHFFFAOYSA-N
XLogP2.99
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Ethoxycarbonyl)-1H-indole-5-carboxylic acid
CID 18071365
ethyl 5-methyl-1H-indole-2-carboxylate
CID 232919
Benzyl 3,5-dimethyl-4-ethyl-2-pyrrolecarboxylate
CID 563688
Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
2,5-Dimethyl-1-(4-ethoxycarbonylphenyl)pyrrole
CID 702059
Ethyl indole-2-carboxylate
CID 73125
ethyl 4-isobutyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 678569
2-Benzyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4604107
Ethyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
CID 137479
Ethyl 3,5-dimethyl-4-ethyl-1H-pyrrole-2-carboxylate
CID 137480
Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
CID 657433
Methyl 1H-indole-2-carboxylate
CID 70992

Frequently Asked Questions

What is the IUPAC name of benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 4182378) is benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate is Cc1cc(C)c(C(=O)OCc2ccccc2)[nH]1.
What is the InChIKey of benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is UBZQULOXHJSJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10-8-11(2)15-13(10)14(16)17-9-12-6-4-3-5-7-12/h3-8,15H,9H2,1-2H3.
What are the key properties of benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate?
benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 4182378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).