benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate

C18H23NO2 — CID 21051105

IUPACbenzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate
SMILESCCc1c(C(C)C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C18H23NO2/c1-5-15-13(4)17(19-16(15)12(2)3)18(20)21-11-14-9-7-6-8-10-14/h6-10,12,19H,5,11H2,1-4H3
InChIKeyTZKOPTWYBDUIQA-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.37
Rot. Bonds5

About benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate

benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate (PubChem CID 21051105) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate
PubChem CID21051105
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Namebenzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate
SMILESCCc1c(C(C)C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C18H23NO2/c1-5-15-13(4)17(19-16(15)12(2)3)18(20)21-11-14-9-7-6-8-10-14/h6-10,12,19H,5,11H2,1-4H3
InChIKeyTZKOPTWYBDUIQA-UHFFFAOYSA-N
XLogP4.37
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 5-[[4-(chloromethyl)phenyl]-(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
CID 10579783
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
benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11134630
benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 10556810
benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 1230917
3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 141106715
benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate
CID 14056635
benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 15229651
benzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 177499435
benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate
CID 14582996
benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 11115137
benzyl 4-(2-chloroethyl)-5-[[3-(2-chloroethyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-(4-methoxyphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 101083395

Frequently Asked Questions

What is the IUPAC name of benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate (CID 21051105) is benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate is CCc1c(C(C)C)[nH]c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate?
The InChIKey is TZKOPTWYBDUIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-5-15-13(4)17(19-16(15)12(2)3)18(20)21-11-14-9-7-6-8-10-14/h6-10,12,19H,5,11H2,1-4H3.
What are the key properties of benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate?
benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 21051105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).