benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate

C14H15NO2 — CID 3459191

IUPACbenzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1c[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C14H15NO2/c1-10-8-15-13(11(10)2)14(16)17-9-12-6-4-3-5-7-12/h3-8,15H,9H2,1-2H3
InChIKeyJVVPVNRWUFOIEO-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.99
Rot. Bonds3

About benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate

benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 3459191) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID3459191
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namebenzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1c[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C14H15NO2/c1-10-8-15-13(11(10)2)14(16)17-9-12-6-4-3-5-7-12/h3-8,15H,9H2,1-2H3
InChIKeyJVVPVNRWUFOIEO-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

benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11134630
benzyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate
CID 10641672
benzyl 4-(1-acetyloxy-2,2,2-trifluoroethyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 102388754
benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 1230917
benzyl 5-[2,2-dichloro-1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 10697978
3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
CID 25181284
benzyl benzoate
CID 2345
benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate
CID 21051105
diethyl 4-oxo-3-phenylmethoxy-1H-pyridine-2,5-dicarboxylate
CID 129086322
benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate
CID 14056635
benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170895690
benzyl 3,5-dimethylbenzoate
CID 54359872

Frequently Asked Questions

What is the IUPAC name of benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate (CID 3459191) is benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate is Cc1c[nH]c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JVVPVNRWUFOIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10-8-15-13(11(10)2)14(16)17-9-12-6-4-3-5-7-12/h3-8,15H,9H2,1-2H3.
What are the key properties of benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate?
benzyl 3,4-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 3,4-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3459191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).