[2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate

C19H20Cl3NO3 — CID 5032959

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESO=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H20Cl3NO3/c20-13-1-2-14(21)17(22)16(13)18(25)26-9-15(24)23-19-6-10-3-11(7-19)5-12(4-10)8-19/h1-2,10-12H,3-9H2,(H,23,24)
InChIKeyUDYAARSDOATKMT-UHFFFAOYSA-N
MW416.73 g/mol
LogP4.89
Rot. Bonds4

About [2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate

[2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate (PubChem CID 5032959) has the molecular formula C19H20Cl3NO3 and a molecular weight of 416.73 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate
PubChem CID5032959
Molecular FormulaC19H20Cl3NO3
Molecular Weight416.73 g/mol
Exact Mass415.05
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESO=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H20Cl3NO3/c20-13-1-2-14(21)17(22)16(13)18(25)26-9-15(24)23-19-6-10-3-11(7-19)5-12(4-10)8-19/h1-2,10-12H,3-9H2,(H,23,24)
InChIKeyUDYAARSDOATKMT-UHFFFAOYSA-N
XLogP4.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.73
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate
CID 4648812
[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471389
[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 16521264
[2-(1-adamantylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 3941518
[2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 23931388
[2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414375
[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate
CID 25035072
[2-(1-adamantylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 5222734
[2-(1-adamantylamino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
CID 23958857
[2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535361
[2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4801681
[2-(1-adamantylamino)-2-oxoethyl] 2-phenylacetate
CID 3502663

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate (CID 5032959) is [2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate is O=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The InChIKey is UDYAARSDOATKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl3NO3/c20-13-1-2-14(21)17(22)16(13)18(25)26-9-15(24)23-19-6-10-3-11(7-19)5-12(4-10)8-19/h1-2,10-12H,3-9H2,(H,23,24).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
[2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate has a molecular weight of 416.73 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 5032959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).