methyl 4-(3,5-dimethylphenyl)-1,6-dihydrocyclopenta[b]pyrrole-2-carboxylate

C17H17NO2 — CID 66874027

IUPACmethyl 4-(3,5-dimethylphenyl)-1,6-dihydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)CC=C2c1cc(C)cc(C)c1
InChIInChI=1S/C17H17NO2/c1-10-6-11(2)8-12(7-10)13-4-5-15-14(13)9-16(18-15)17(19)20-3/h4,6-9,18H,5H2,1-3H3
InChIKeyMPJPEJVLYNURDW-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.41
Rot. Bonds2

About methyl 4-(3,5-dimethylphenyl)-1,6-dihydrocyclopenta[b]pyrrole-2-carboxylate

methyl 4-(3,5-dimethylphenyl)-1,6-dihydrocyclopenta[b]pyrrole-2-carboxylate (PubChem CID 66874027) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl 4-(3,5-dimethylphenyl)-1,6-dihydrocyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,5-dimethylphenyl)-1,6-dihydrocyclopenta[b]pyrrole-2-carboxylate
PubChem CID66874027
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Namemethyl 4-(3,5-dimethylphenyl)-1,6-dihydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)CC=C2c1cc(C)cc(C)c1
InChIInChI=1S/C17H17NO2/c1-10-6-11(2)8-12(7-10)13-4-5-15-14(13)9-16(18-15)17(19)20-3/h4,6-9,18H,5H2,1-3H3
InChIKeyMPJPEJVLYNURDW-UHFFFAOYSA-N
XLogP3.41
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dimethylphenyl)-1,6-dihydrocyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(3,5-dimethylphenyl)-1,6-dihydrocyclopenta[b]pyrrole-2-carboxylate (CID 66874027) is methyl 4-(3,5-dimethylphenyl)-1,6-dihydrocyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(3,5-dimethylphenyl)-1,6-dihydrocyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(3,5-dimethylphenyl)-1,6-dihydrocyclopenta[b]pyrrole-2-carboxylate is COC(=O)c1cc2c([nH]1)CC=C2c1cc(C)cc(C)c1.
What is the InChIKey of methyl 4-(3,5-dimethylphenyl)-1,6-dihydrocyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is MPJPEJVLYNURDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-10-6-11(2)8-12(7-10)13-4-5-15-14(13)9-16(18-15)17(19)20-3/h4,6-9,18H,5H2,1-3H3.
What are the key properties of methyl 4-(3,5-dimethylphenyl)-1,6-dihydrocyclopenta[b]pyrrole-2-carboxylate?
methyl 4-(3,5-dimethylphenyl)-1,6-dihydrocyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dimethylphenyl)-1,6-dihydrocyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 66874027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).