[(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium

C12H16Cl3N2O2S+ — CID 7322720

IUPAC[(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium
SMILESO=C(N[C@H]([NH2+]C[C@H]1CCCO1)C(Cl)(Cl)Cl)c1cccs1
InChIInChI=1S/C12H15Cl3N2O2S/c13-12(14,15)11(16-7-8-3-1-5-19-8)17-10(18)9-4-2-6-20-9/h2,4,6,8,11,16H,1,3,5,7H2,(H,17,18)/p+1/t8-,11+/m1/s1
InChIKeyIIFFDZWFGUEOLB-KCJUWKMLSA-O
MW358.70 g/mol
LogP1.92
Rot. Bonds5

About [(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium

[(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium (PubChem CID 7322720) has the molecular formula C12H16Cl3N2O2S+ and a molecular weight of 358.70 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium.

Molecular Properties

Compound Name[(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium
PubChem CID7322720
Molecular FormulaC12H16Cl3N2O2S+
Molecular Weight358.70 g/mol
Exact Mass357.00
IUPAC Name[(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium
SMILESO=C(N[C@H]([NH2+]C[C@H]1CCCO1)C(Cl)(Cl)Cl)c1cccs1
InChIInChI=1S/C12H15Cl3N2O2S/c13-12(14,15)11(16-7-8-3-1-5-19-8)17-10(18)9-4-2-6-20-9/h2,4,6,8,11,16H,1,3,5,7H2,(H,17,18)/p+1/t8-,11+/m1/s1
InChIKeyIIFFDZWFGUEOLB-KCJUWKMLSA-O
XLogP1.92
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.70
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
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
N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]thiophene-2-carboxamide
CID 794769
N-[2-(oxan-2-yl)ethyl]thiophene-2-carboxamide
CID 103993193
4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4-thiophen-2-ylbutanamide
CID 2530381
N-[2-[benzyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 40786023
N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1048955
N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide
CID 1100413
N-[[(2S)-oxolan-2-yl]methyl]-2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083251

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium?
The IUPAC name of [(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium (CID 7322720) is [(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium.
What is the SMILES notation for [(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium?
The canonical SMILES for [(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium is O=C(N[C@H]([NH2+]C[C@H]1CCCO1)C(Cl)(Cl)Cl)c1cccs1.
What is the InChIKey of [(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium?
The InChIKey is IIFFDZWFGUEOLB-KCJUWKMLSA-O. The full InChI is InChI=1S/C12H15Cl3N2O2S/c13-12(14,15)11(16-7-8-3-1-5-19-8)17-10(18)9-4-2-6-20-9/h2,4,6,8,11,16H,1,3,5,7H2,(H,17,18)/p+1/t8-,11+/m1/s1.
What are the key properties of [(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium?
[(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium has a molecular weight of 358.70 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium is sourced from PubChem (CID 7322720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).