[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]urea

C13H15Cl3N2O3 — CID 1100368

IUPAC[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCC(C)(C)c1ccc2c(c1)O[C@@](NC(N)=O)(C(Cl)(Cl)Cl)O2
InChIInChI=1S/C13H15Cl3N2O3/c1-11(2,3)7-4-5-8-9(6-7)21-13(20-8,12(14,15)16)18-10(17)19/h4-6H,1-3H3,(H3,17,18,19)/t13-/m1/s1
InChIKeyZDQKNKOPALAJFC-CYBMUJFWSA-N
MW353.63 g/mol
LogP3.45
Rot. Bonds1

About [(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]urea

[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 1100368) has the molecular formula C13H15Cl3N2O3 and a molecular weight of 353.63 g/mol. Its IUPAC name is [(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID1100368
Molecular FormulaC13H15Cl3N2O3
Molecular Weight353.63 g/mol
Exact Mass352.01
IUPAC Name[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCC(C)(C)c1ccc2c(c1)O[C@@](NC(N)=O)(C(Cl)(Cl)Cl)O2
InChIInChI=1S/C13H15Cl3N2O3/c1-11(2,3)7-4-5-8-9(6-7)21-13(20-8,12(14,15)16)18-10(17)19/h4-6H,1-3H3,(H3,17,18,19)/t13-/m1/s1
InChIKeyZDQKNKOPALAJFC-CYBMUJFWSA-N
XLogP3.45
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.63
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(5-(tert-butyl)-2-(trichloromethyl)benzo[d][1,3]dioxol-2-yl)acetamide
CID 3104196
N-(5-(tert-butyl)-2-(trichloromethyl)benzo[d][1,3]dioxol-2-yl)-2,6-dimethylmorpholine-4-carboxamide
CID 4120320
N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
CID 4259610
N-[(2R)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
CID 1242913
N-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
CID 1242914
N-(5-Tert-butyl-2-(tri-F-methyl)-1,3-benzodioxol-2-YL)-2,2,2-trifluoroacetamide
CID 5244171
methyl N-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 39935489
methyl N-[(2R)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 39935490
methyl N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 42960655
Tert-butyl 5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 3094825
5-(1-Methylcyclopropyl)-1,3-benzodioxole-2,2-diamine
CID 163675231
(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-amine
CID 821538

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of [(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]urea (CID 1100368) is [(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for [(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for [(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]urea is CC(C)(C)c1ccc2c(c1)O[C@@](NC(N)=O)(C(Cl)(Cl)Cl)O2.
What is the InChIKey of [(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is ZDQKNKOPALAJFC-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15Cl3N2O3/c1-11(2,3)7-4-5-8-9(6-7)21-13(20-8,12(14,15)16)18-10(17)19/h4-6H,1-3H3,(H3,17,18,19)/t13-/m1/s1.
What are the key properties of [(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]urea?
[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 353.63 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 1100368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).