tert-butyl-[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]azanium

C13H17Cl3N3O3+ — CID 7430465

IUPACtert-butyl-[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]azanium
SMILESCC(C)(C)[NH2+][C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl3N3O3/c1-12(2,3)18-11(13(14,15)16)17-10(20)8-5-4-6-9(7-8)19(21)22/h4-7,11,18H,1-3H3,(H,17,20)/p+1/t11-/m1/s1
InChIKeyZOTUCVGZJLMMQI-LLVKDONJSA-O
MW369.66 g/mol
LogP2.38
Rot. Bonds4

About tert-butyl-[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]azanium

tert-butyl-[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]azanium (PubChem CID 7430465) has the molecular formula C13H17Cl3N3O3+ and a molecular weight of 369.66 g/mol. Its IUPAC name is tert-butyl-[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]azanium.

Molecular Properties

Compound Nametert-butyl-[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]azanium
PubChem CID7430465
Molecular FormulaC13H17Cl3N3O3+
Molecular Weight369.66 g/mol
Exact Mass368.03
IUPAC Nametert-butyl-[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]azanium
SMILESCC(C)(C)[NH2+][C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl3N3O3/c1-12(2,3)18-11(13(14,15)16)17-10(20)8-5-4-6-9(7-8)19(21)22/h4-7,11,18H,1-3H3,(H,17,20)/p+1/t11-/m1/s1
InChIKeyZOTUCVGZJLMMQI-LLVKDONJSA-O
XLogP2.38
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.66
LogP ≤ 52.38
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 34314741
N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide
CID 6966993
3-nitro-N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]benzamide
CID 4671205
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide
CID 3311482
3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide
CID 3606641
N-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide
CID 107156902
N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 51149229
4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2252582
2-cyclopropyl-2-[(3-nitrobenzoyl)amino]acetic acid
CID 62697230
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
CID 43886300

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]azanium?
The IUPAC name of tert-butyl-[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]azanium (CID 7430465) is tert-butyl-[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]azanium.
What is the SMILES notation for tert-butyl-[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]azanium?
The canonical SMILES for tert-butyl-[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]azanium is CC(C)(C)[NH2+][C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl.
What is the InChIKey of tert-butyl-[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]azanium?
The InChIKey is ZOTUCVGZJLMMQI-LLVKDONJSA-O. The full InChI is InChI=1S/C13H16Cl3N3O3/c1-12(2,3)18-11(13(14,15)16)17-10(20)8-5-4-6-9(7-8)19(21)22/h4-7,11,18H,1-3H3,(H,17,20)/p+1/t11-/m1/s1.
What are the key properties of tert-butyl-[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]azanium?
tert-butyl-[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]azanium has a molecular weight of 369.66 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]azanium is sourced from PubChem (CID 7430465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).