[2-(cycloheptylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C15H17Cl3N2O3 — CID 4269366

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC1CCCCCC1
InChIInChI=1S/C15H17Cl3N2O3/c16-10-7-19-14(13(18)12(10)17)15(22)23-8-11(21)20-9-5-3-1-2-4-6-9/h7,9H,1-6,8H2,(H,20,21)
InChIKeyHOTDPCBQUSMQGR-UHFFFAOYSA-N
MW379.67 g/mol
LogP4.04
Rot. Bonds4

About [2-(cycloheptylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-(cycloheptylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 4269366) has the molecular formula C15H17Cl3N2O3 and a molecular weight of 379.67 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID4269366
Molecular FormulaC15H17Cl3N2O3
Molecular Weight379.67 g/mol
Exact Mass378.03
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC1CCCCCC1
InChIInChI=1S/C15H17Cl3N2O3/c16-10-7-19-14(13(18)12(10)17)15(22)23-8-11(21)20-9-5-3-1-2-4-6-9/h7,9H,1-6,8H2,(H,20,21)
InChIKeyHOTDPCBQUSMQGR-UHFFFAOYSA-N
XLogP4.04
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.67
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Pyridinecarboxylic acid [2-(2,3-dichloroanilino)-2-oxoethyl] ester
CID 644682
(Cycloheptylcarbamoyl)methyl 5,6-dichloropyridine-3-carboxylate
CID 2433205
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2494573
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4025840
[(1-Cyanocyclohexyl)carbamoyl]methyl 3,4,5-trichloropyridine-2-carboxylate
CID 7351747
1-[(1-Cyanocyclohexyl)carbamoyl]ethyl 3,4,5-trichloropyridine-2-carboxylate
CID 16509047
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
CID 24980813
[2-(3-Chloroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 1088651
[2-(2,6-Dichloroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 2365246
(Benzylcarbamoyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 2482686
(Cycloheptylcarbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 2705793
[2-(2-Chloroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 2999427

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 4269366) is [2-(cycloheptylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is HOTDPCBQUSMQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl3N2O3/c16-10-7-19-14(13(18)12(10)17)15(22)23-8-11(21)20-9-5-3-1-2-4-6-9/h7,9H,1-6,8H2,(H,20,21).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-(cycloheptylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 379.67 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 4269366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).