[(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium

C15H20Cl3N2O2+ — CID 7031959

IUPAC[(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
SMILESCc1ccc(C(=O)N[C@@H]([NH2+]C[C@@H]2CCCO2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C15H19Cl3N2O2/c1-10-4-6-11(7-5-10)13(21)20-14(15(16,17)18)19-9-12-3-2-8-22-12/h4-7,12,14,19H,2-3,8-9H2,1H3,(H,20,21)/p+1/t12-,14+/m0/s1
InChIKeyOLSTVGRJXFTXEE-GXTWGEPZSA-O
MW366.70 g/mol
LogP2.16
Rot. Bonds5

About [(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium

[(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium (PubChem CID 7031959) has the molecular formula C15H20Cl3N2O2+ and a molecular weight of 366.70 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
PubChem CID7031959
Molecular FormulaC15H20Cl3N2O2+
Molecular Weight366.70 g/mol
Exact Mass365.06
IUPAC Name[(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
SMILESCc1ccc(C(=O)N[C@@H]([NH2+]C[C@@H]2CCCO2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C15H19Cl3N2O2/c1-10-4-6-11(7-5-10)13(21)20-14(15(16,17)18)19-9-12-3-2-8-22-12/h4-7,12,14,19H,2-3,8-9H2,1H3,(H,20,21)/p+1/t12-,14+/m0/s1
InChIKeyOLSTVGRJXFTXEE-GXTWGEPZSA-O
XLogP2.16
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.70
LogP ≤ 52.16
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-[(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
[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
CID 7378457
4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1101251
methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7452073
N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1048955
furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7188482
4-bromo-N-[(1S)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1243139
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-[[(2S)-oxolan-2-yl]methyl]azanium
CID 2453736
4-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 2969540

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The IUPAC name of [(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium (CID 7031959) is [(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium is Cc1ccc(C(=O)N[C@@H]([NH2+]C[C@@H]2CCCO2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The InChIKey is OLSTVGRJXFTXEE-GXTWGEPZSA-O. The full InChI is InChI=1S/C15H19Cl3N2O2/c1-10-4-6-11(7-5-10)13(21)20-14(15(16,17)18)19-9-12-3-2-8-22-12/h4-7,12,14,19H,2-3,8-9H2,1H3,(H,20,21)/p+1/t12-,14+/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
[(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium has a molecular weight of 366.70 g/mol, XLogP of 2.16, 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-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium is sourced from PubChem (CID 7031959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).