[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium

C14H17Cl4N2O2+ — CID 6961281

IUPAC[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium
SMILESO=C(N[C@H]([NH2+]C[C@@H]1CCCO1)C(Cl)(Cl)Cl)c1cccc(Cl)c1
InChIInChI=1S/C14H16Cl4N2O2/c15-10-4-1-3-9(7-10)12(21)20-13(14(16,17)18)19-8-11-5-2-6-22-11/h1,3-4,7,11,13,19H,2,5-6,8H2,(H,20,21)/p+1/t11-,13-/m0/s1
InChIKeyWNICOZKZQYTYHJ-AAEUAGOBSA-O
MW387.11 g/mol
LogP2.51
Rot. Bonds5

About [(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium

[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium (PubChem CID 6961281) has the molecular formula C14H17Cl4N2O2+ and a molecular weight of 387.11 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium
PubChem CID6961281
Molecular FormulaC14H17Cl4N2O2+
Molecular Weight387.11 g/mol
Exact Mass385.00
IUPAC Name[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium
SMILESO=C(N[C@H]([NH2+]C[C@@H]1CCCO1)C(Cl)(Cl)Cl)c1cccc(Cl)c1
InChIInChI=1S/C14H16Cl4N2O2/c15-10-4-1-3-9(7-10)12(21)20-13(14(16,17)18)19-8-11-5-2-6-22-11/h1,3-4,7,11,13,19H,2,5-6,8H2,(H,20,21)/p+1/t11-,13-/m0/s1
InChIKeyWNICOZKZQYTYHJ-AAEUAGOBSA-O
XLogP2.51
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.11
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 6961260
[(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7031959
oxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
CID 3398838
[(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium
CID 7322720
[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
CID 7378457
3-chloro-N-[4-(oxolan-2-ylmethylamino)phenyl]benzamide
CID 112981202
N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1048955
3-chloro-N-(dicyclopropylmethyl)benzamide
CID 18153337
1-(3-chlorophenyl)-2-(oxolan-2-ylmethoxy)propan-1-one
CID 43798313
3-chloro-N'-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]benzohydrazide
CID 2108807
3-chloro-N-propan-2-ylbenzamide
CID 669184
3-chloro-N-(2,2,2-trichloro-1-morpholin-4-ylethyl)benzamide
CID 3092687

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium?
The IUPAC name of [(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium (CID 6961281) is [(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium is O=C(N[C@H]([NH2+]C[C@@H]1CCCO1)C(Cl)(Cl)Cl)c1cccc(Cl)c1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium?
The InChIKey is WNICOZKZQYTYHJ-AAEUAGOBSA-O. The full InChI is InChI=1S/C14H16Cl4N2O2/c15-10-4-1-3-9(7-10)12(21)20-13(14(16,17)18)19-8-11-5-2-6-22-11/h1,3-4,7,11,13,19H,2,5-6,8H2,(H,20,21)/p+1/t11-,13-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium?
[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium has a molecular weight of 387.11 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium is sourced from PubChem (CID 6961281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).