[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate

C14H14Cl3NO4 — CID 2362130

IUPAC[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate
SMILESO=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)NC[C@@H]1CCCO1
InChIInChI=1S/C14H14Cl3NO4/c15-9-3-4-10(16)13(17)12(9)14(20)22-7-11(19)18-6-8-2-1-5-21-8/h3-4,8H,1-2,5-7H2,(H,18,19)/t8-/m0/s1
InChIKeyOZTNWAUWYVZPQW-QMMMGPOBSA-N
MW366.63 g/mol
LogP3.10
Rot. Bonds5

About [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate (PubChem CID 2362130) has the molecular formula C14H14Cl3NO4 and a molecular weight of 366.63 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate
PubChem CID2362130
Molecular FormulaC14H14Cl3NO4
Molecular Weight366.63 g/mol
Exact Mass365.00
IUPAC Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate
SMILESO=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)NC[C@@H]1CCCO1
InChIInChI=1S/C14H14Cl3NO4/c15-9-3-4-10(16)13(17)12(9)14(20)22-7-11(19)18-6-8-2-1-5-21-8/h3-4,8H,1-2,5-7H2,(H,18,19)/t8-/m0/s1
InChIKeyOZTNWAUWYVZPQW-QMMMGPOBSA-N
XLogP3.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.63
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2,3-dichlorobenzoate
CID 2487426
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3,4-dichlorobenzoate
CID 7864832
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-chlorobenzoate
CID 2362816
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,6-dimethoxybenzoate
CID 23910544
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-chloro-3-nitrobenzoate
CID 2622287
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] pyridine-4-carboxylate
CID 7783951
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate
CID 2607157
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 42902278
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2391052
2-(3,4-dichlorophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2419982
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methoxybenzoate
CID 4129063
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 7633897

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate?
The IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate (CID 2362130) is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate is O=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)NC[C@@H]1CCCO1.
What is the InChIKey of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate?
The InChIKey is OZTNWAUWYVZPQW-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14Cl3NO4/c15-9-3-4-10(16)13(17)12(9)14(20)22-7-11(19)18-6-8-2-1-5-21-8/h3-4,8H,1-2,5-7H2,(H,18,19)/t8-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate?
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate has a molecular weight of 366.63 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 2362130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).