[2-(cyclopentylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate

C13H15Cl3N3O3+ — CID 7633894

IUPAC[2-(cyclopentylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
SMILESNc1c(Cl)c(Cl)[nH+]c(C(=O)OCC(=O)NC2CCCC2)c1Cl
InChIInChI=1S/C13H14Cl3N3O3/c14-8-10(17)9(15)12(16)19-11(8)13(21)22-5-7(20)18-6-3-1-2-4-6/h6H,1-5H2,(H2,17,19)(H,18,20)/p+1
InChIKeyPYYMNEFUSHLPIL-UHFFFAOYSA-O
MW367.64 g/mol
LogP2.26
Rot. Bonds4

About [2-(cyclopentylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate

[2-(cyclopentylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate (PubChem CID 7633894) has the molecular formula C13H15Cl3N3O3+ and a molecular weight of 367.64 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
PubChem CID7633894
Molecular FormulaC13H15Cl3N3O3+
Molecular Weight367.64 g/mol
Exact Mass366.02
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
SMILESNc1c(Cl)c(Cl)[nH+]c(C(=O)OCC(=O)NC2CCCC2)c1Cl
InChIInChI=1S/C13H14Cl3N3O3/c14-8-10(17)9(15)12(16)19-11(8)13(21)22-5-7(20)18-6-3-1-2-4-6/h6H,1-5H2,(H2,17,19)(H,18,20)/p+1
InChIKeyPYYMNEFUSHLPIL-UHFFFAOYSA-O
XLogP2.26
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.64
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
CID 11909744
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
CID 7224680
[2-(cycloheptylamino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 4803859
[2-(cycloheptylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2430435
[2-(cyclooctylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2489093
[2-(cycloheptylamino)-2-oxoethyl] 2-chlorobenzoate
CID 4804286
[2-(cycloheptylamino)-2-oxoethyl] 3-chlorobenzoate
CID 2121282
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2565326
[2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23825650
2-(4-amino-2,6-dibromophenoxy)-N-cyclohexylacetamide
CID 43351708
pentyl 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
CID 6995369
[2-(cyclopentylamino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 3987255

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate (CID 7633894) is [2-(cyclopentylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate is Nc1c(Cl)c(Cl)[nH+]c(C(=O)OCC(=O)NC2CCCC2)c1Cl.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The InChIKey is PYYMNEFUSHLPIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14Cl3N3O3/c14-8-10(17)9(15)12(16)19-11(8)13(21)22-5-7(20)18-6-3-1-2-4-6/h6H,1-5H2,(H2,17,19)(H,18,20)/p+1.
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
[2-(cyclopentylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate has a molecular weight of 367.64 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7633894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).