ethyl 3-methyl-4-(2,2,2-trichloroethoxycarbonylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-2-carboxylate

C15H17Cl3N2O4 — CID 146571400

IUPACethyl 3-methyl-4-(2,2,2-trichloroethoxycarbonylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc2c(c(NC(=O)OCC(Cl)(Cl)Cl)c1C)CCC2
InChIInChI=1S/C15H17Cl3N2O4/c1-3-23-13(21)12-8(2)11(9-5-4-6-10(9)19-12)20-14(22)24-7-15(16,17)18/h3-7H2,1-2H3,(H,19,20,22)
InChIKeyZSQGKJBUIRANGK-UHFFFAOYSA-N
MW395.67 g/mol
LogP3.97
Rot. Bonds4

About ethyl 3-methyl-4-(2,2,2-trichloroethoxycarbonylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-2-carboxylate

ethyl 3-methyl-4-(2,2,2-trichloroethoxycarbonylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-2-carboxylate (PubChem CID 146571400) has the molecular formula C15H17Cl3N2O4 and a molecular weight of 395.67 g/mol. Its IUPAC name is ethyl 3-methyl-4-(2,2,2-trichloroethoxycarbonylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-(2,2,2-trichloroethoxycarbonylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-2-carboxylate
PubChem CID146571400
Molecular FormulaC15H17Cl3N2O4
Molecular Weight395.67 g/mol
Exact Mass394.03
IUPAC Nameethyl 3-methyl-4-(2,2,2-trichloroethoxycarbonylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc2c(c(NC(=O)OCC(Cl)(Cl)Cl)c1C)CCC2
InChIInChI=1S/C15H17Cl3N2O4/c1-3-23-13(21)12-8(2)11(9-5-4-6-10(9)19-12)20-14(22)24-7-15(16,17)18/h3-7H2,1-2H3,(H,19,20,22)
InChIKeyZSQGKJBUIRANGK-UHFFFAOYSA-N
XLogP3.97
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.67
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-(2,2,2-trichloroethoxycarbonylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-methyl-4-(2,2,2-trichloroethoxycarbonylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-2-carboxylate (CID 146571400) is ethyl 3-methyl-4-(2,2,2-trichloroethoxycarbonylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-(2,2,2-trichloroethoxycarbonylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-(2,2,2-trichloroethoxycarbonylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-2-carboxylate is CCOC(=O)c1nc2c(c(NC(=O)OCC(Cl)(Cl)Cl)c1C)CCC2.
What is the InChIKey of ethyl 3-methyl-4-(2,2,2-trichloroethoxycarbonylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-2-carboxylate?
The InChIKey is ZSQGKJBUIRANGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl3N2O4/c1-3-23-13(21)12-8(2)11(9-5-4-6-10(9)19-12)20-14(22)24-7-15(16,17)18/h3-7H2,1-2H3,(H,19,20,22).
What are the key properties of ethyl 3-methyl-4-(2,2,2-trichloroethoxycarbonylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-2-carboxylate?
ethyl 3-methyl-4-(2,2,2-trichloroethoxycarbonylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-2-carboxylate has a molecular weight of 395.67 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-(2,2,2-trichloroethoxycarbonylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-2-carboxylate is sourced from PubChem (CID 146571400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).