methyl 4-(4-chlorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate

C15H14ClNO2 — CID 59180127

IUPACmethyl 4-(4-chlorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)CCC2c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO2/c1-19-15(18)14-8-12-11(6-7-13(12)17-14)9-2-4-10(16)5-3-9/h2-5,8,11,17H,6-7H2,1H3
InChIKeyMYEHGEDKUXSJON-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.53
Rot. Bonds2

About methyl 4-(4-chlorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate

methyl 4-(4-chlorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate (PubChem CID 59180127) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
PubChem CID59180127
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Namemethyl 4-(4-chlorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)CCC2c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO2/c1-19-15(18)14-8-12-11(6-7-13(12)17-14)9-2-4-10(16)5-3-9/h2-5,8,11,17H,6-7H2,1H3
InChIKeyMYEHGEDKUXSJON-UHFFFAOYSA-N
XLogP3.53
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate (CID 59180127) is methyl 4-(4-chlorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate is COC(=O)c1cc2c([nH]1)CCC2c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is MYEHGEDKUXSJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2/c1-19-15(18)14-8-12-11(6-7-13(12)17-14)9-2-4-10(16)5-3-9/h2-5,8,11,17H,6-7H2,1H3.
What are the key properties of methyl 4-(4-chlorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate?
methyl 4-(4-chlorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 275.74 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 59180127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).