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

C14H14Cl3N3O4 — CID 4212955

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC(=O)NC1CCCC1
InChIInChI=1S/C14H14Cl3N3O4/c15-8-5-18-12(11(17)10(8)16)13(22)24-6-9(21)20-14(23)19-7-3-1-2-4-7/h5,7H,1-4,6H2,(H2,19,20,21,23)
InChIKeyCFVJFQCLCOCNFK-UHFFFAOYSA-N
MW394.64 g/mol
LogP2.97
Rot. Bonds4

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

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 4212955) has the molecular formula C14H14Cl3N3O4 and a molecular weight of 394.64 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID4212955
Molecular FormulaC14H14Cl3N3O4
Molecular Weight394.64 g/mol
Exact Mass393.00
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC(=O)NC1CCCC1
InChIInChI=1S/C14H14Cl3N3O4/c15-8-5-18-12(11(17)10(8)16)13(22)24-6-9(21)20-14(23)19-7-3-1-2-4-7/h5,7H,1-4,6H2,(H2,19,20,21,23)
InChIKeyCFVJFQCLCOCNFK-UHFFFAOYSA-N
XLogP2.97
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.64
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 4212955) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is CFVJFQCLCOCNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl3N3O4/c15-8-5-18-12(11(17)10(8)16)13(22)24-6-9(21)20-14(23)19-7-3-1-2-4-7/h5,7H,1-4,6H2,(H2,19,20,21,23).
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 394.64 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 4212955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).