ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate

C17H17ClN2O2 — CID 122424149

IUPACethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate
SMILESCCOC(=O)C1CCc2cc(-c3cc(Cl)ccc3N)cnc21
InChIInChI=1S/C17H17ClN2O2/c1-2-22-17(21)13-5-3-10-7-11(9-20-16(10)13)14-8-12(18)4-6-15(14)19/h4,6-9,13H,2-3,5,19H2,1H3
InChIKeyDEJGMQNOYYEFMO-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.58
Rot. Bonds3

About ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate

ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate (PubChem CID 122424149) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate
PubChem CID122424149
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Nameethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate
SMILESCCOC(=O)C1CCc2cc(-c3cc(Cl)ccc3N)cnc21
InChIInChI=1S/C17H17ClN2O2/c1-2-22-17(21)13-5-3-10-7-11(9-20-16(10)13)14-8-12(18)4-6-15(14)19/h4,6-9,13H,2-3,5,19H2,1H3
InChIKeyDEJGMQNOYYEFMO-UHFFFAOYSA-N
XLogP3.58
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate?
The IUPAC name of ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate (CID 122424149) is ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate?
The canonical SMILES for ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate is CCOC(=O)C1CCc2cc(-c3cc(Cl)ccc3N)cnc21.
What is the InChIKey of ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate?
The InChIKey is DEJGMQNOYYEFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-2-22-17(21)13-5-3-10-7-11(9-20-16(10)13)14-8-12(18)4-6-15(14)19/h4,6-9,13H,2-3,5,19H2,1H3.
What are the key properties of ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate?
ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate has a molecular weight of 316.79 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate is sourced from PubChem (CID 122424149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).