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

C15H20Cl3N2O2+ — CID 7378457

IUPAC[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
SMILESO=C(Cc1ccccc1)N[C@H]([NH2+]C[C@@H]1CCCO1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H19Cl3N2O2/c16-15(17,18)14(19-10-12-7-4-8-22-12)20-13(21)9-11-5-2-1-3-6-11/h1-3,5-6,12,14,19H,4,7-10H2,(H,20,21)/p+1/t12-,14-/m0/s1
InChIKeyIOXWBMLEUDAWKM-JSGCOSHPSA-O
MW366.70 g/mol
LogP1.78
Rot. Bonds6

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

[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium (PubChem CID 7378457) has the molecular formula C15H20Cl3N2O2+ and a molecular weight of 366.70 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
PubChem CID7378457
Molecular FormulaC15H20Cl3N2O2+
Molecular Weight366.70 g/mol
Exact Mass365.06
IUPAC Name[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
SMILESO=C(Cc1ccccc1)N[C@H]([NH2+]C[C@@H]1CCCO1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H19Cl3N2O2/c16-15(17,18)14(19-10-12-7-4-8-22-12)20-13(21)9-11-5-2-1-3-6-11/h1-3,5-6,12,14,19H,4,7-10H2,(H,20,21)/p+1/t12-,14-/m0/s1
InChIKeyIOXWBMLEUDAWKM-JSGCOSHPSA-O
XLogP1.78
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.70
LogP ≤ 51.78
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'}

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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
[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium
CID 6961281
[(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium
CID 7322720
oxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
CID 3398838
N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1048955
N-[1,1,1,3,3,3-hexafluoro-2-(oxolan-2-ylmethylamino)propan-2-yl]-2-phenylacetamide
CID 16763914
1-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
propan-2-yl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
CID 7322574
N'-benzyl-N-(oxolan-2-ylmethyl)oxamide
CID 21211581
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(oxolan-2-yl)propanamide
CID 107861226
(3R)-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylbutanamide
CID 1122236

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium?
The IUPAC name of [(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium (CID 7378457) is [(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium is O=C(Cc1ccccc1)N[C@H]([NH2+]C[C@@H]1CCCO1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium?
The InChIKey is IOXWBMLEUDAWKM-JSGCOSHPSA-O. The full InChI is InChI=1S/C15H19Cl3N2O2/c16-15(17,18)14(19-10-12-7-4-8-22-12)20-13(21)9-11-5-2-1-3-6-11/h1-3,5-6,12,14,19H,4,7-10H2,(H,20,21)/p+1/t12-,14-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium?
[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium has a molecular weight of 366.70 g/mol, XLogP of 1.78, 6 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-[(2-phenylacetyl)amino]ethyl]azanium is sourced from PubChem (CID 7378457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).