2,2,2-trichloroethyl N-(2-formyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamate

C13H13Cl3N2O3 — CID 146618234

IUPAC2,2,2-trichloroethyl N-(2-formyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamate
SMILESCc1c(C=O)nc2c(c1NC(=O)OCC(Cl)(Cl)Cl)CCC2
InChIInChI=1S/C13H13Cl3N2O3/c1-7-10(5-19)17-9-4-2-3-8(9)11(7)18-12(20)21-6-13(14,15)16/h5H,2-4,6H2,1H3,(H,17,18,20)
InChIKeyAIYIKHKIMJLOLS-UHFFFAOYSA-N
MW351.62 g/mol
LogP3.61
Rot. Bonds3

About 2,2,2-trichloroethyl N-(2-formyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamate

2,2,2-trichloroethyl N-(2-formyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamate (PubChem CID 146618234) has the molecular formula C13H13Cl3N2O3 and a molecular weight of 351.62 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-(2-formyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-(2-formyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamate
PubChem CID146618234
Molecular FormulaC13H13Cl3N2O3
Molecular Weight351.62 g/mol
Exact Mass350.00
IUPAC Name2,2,2-trichloroethyl N-(2-formyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamate
SMILESCc1c(C=O)nc2c(c1NC(=O)OCC(Cl)(Cl)Cl)CCC2
InChIInChI=1S/C13H13Cl3N2O3/c1-7-10(5-19)17-9-4-2-3-8(9)11(7)18-12(20)21-6-13(14,15)16/h5H,2-4,6H2,1H3,(H,17,18,20)
InChIKeyAIYIKHKIMJLOLS-UHFFFAOYSA-N
XLogP3.61
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.62
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-(2-formyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-(2-formyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamate (CID 146618234) is 2,2,2-trichloroethyl N-(2-formyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-(2-formyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-(2-formyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamate is Cc1c(C=O)nc2c(c1NC(=O)OCC(Cl)(Cl)Cl)CCC2.
What is the InChIKey of 2,2,2-trichloroethyl N-(2-formyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamate?
The InChIKey is AIYIKHKIMJLOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N2O3/c1-7-10(5-19)17-9-4-2-3-8(9)11(7)18-12(20)21-6-13(14,15)16/h5H,2-4,6H2,1H3,(H,17,18,20).
What are the key properties of 2,2,2-trichloroethyl N-(2-formyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamate?
2,2,2-trichloroethyl N-(2-formyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamate has a molecular weight of 351.62 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-(2-formyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamate is sourced from PubChem (CID 146618234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).