(1,1,1-trichloro-2-methylpropan-2-yl) N-tert-butylcarbamate

C9H16Cl3NO2 — CID 58798525

IUPAC(1,1,1-trichloro-2-methylpropan-2-yl) N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H16Cl3NO2/c1-7(2,3)13-6(14)15-8(4,5)9(10,11)12/h1-5H3,(H,13,14)
InChIKeyFIOQZNKLKLZPRL-UHFFFAOYSA-N
MW276.59 g/mol
LogP3.66
Rot. Bonds1

About (1,1,1-trichloro-2-methylpropan-2-yl) N-tert-butylcarbamate

(1,1,1-trichloro-2-methylpropan-2-yl) N-tert-butylcarbamate (PubChem CID 58798525) has the molecular formula C9H16Cl3NO2 and a molecular weight of 276.59 g/mol. Its IUPAC name is (1,1,1-trichloro-2-methylpropan-2-yl) N-tert-butylcarbamate.

Molecular Properties

Compound Name(1,1,1-trichloro-2-methylpropan-2-yl) N-tert-butylcarbamate
PubChem CID58798525
Molecular FormulaC9H16Cl3NO2
Molecular Weight276.59 g/mol
Exact Mass275.02
IUPAC Name(1,1,1-trichloro-2-methylpropan-2-yl) N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H16Cl3NO2/c1-7(2,3)13-6(14)15-8(4,5)9(10,11)12/h1-5H3,(H,13,14)
InChIKeyFIOQZNKLKLZPRL-UHFFFAOYSA-N
XLogP3.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1,1,1-trichloro-2-methylpropan-2-yl) N-propylcarbamate
CID 159172104
[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl] N-tert-butylcarbamate
CID 142755204
(2-methyl-4-oxobutan-2-yl) N-tert-butylcarbamate
CID 175238787
2,2-dimethylpropyl N-tert-butylcarbamate
CID 11171443
dihydroxy(oxo)phosphanium;(1,1,1-trichloro-2-methylpropan-2-yl) acetate
CID 157067106
2-(tert-butylcarbamoyloxy)ethyl N-tert-butylcarbamate
CID 176596941
hydroxy-oxo-sulfanylphosphanium;methyl (1,1,1-trichloro-2-methylpropan-2-yl) carbonate
CID 160836552
(2-amino-2-cyanopropyl) N-tert-butylcarbamate
CID 177248875
2-(4-bromophenyl)propan-2-yl N-tert-butylcarbamate
CID 174613985
ethylsulfamoyl N-tert-butylcarbamate
CID 174832303
tert-butylcarbamoyl (2S)-2-aminopropanoate
CID 90807776
(3,5-dichlorophenyl) N-tert-butylcarbamate
CID 174575887

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) N-tert-butylcarbamate?
The IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) N-tert-butylcarbamate (CID 58798525) is (1,1,1-trichloro-2-methylpropan-2-yl) N-tert-butylcarbamate.
What is the SMILES notation for (1,1,1-trichloro-2-methylpropan-2-yl) N-tert-butylcarbamate?
The canonical SMILES for (1,1,1-trichloro-2-methylpropan-2-yl) N-tert-butylcarbamate is CC(C)(C)NC(=O)OC(C)(C)C(Cl)(Cl)Cl.
What is the InChIKey of (1,1,1-trichloro-2-methylpropan-2-yl) N-tert-butylcarbamate?
The InChIKey is FIOQZNKLKLZPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl3NO2/c1-7(2,3)13-6(14)15-8(4,5)9(10,11)12/h1-5H3,(H,13,14).
What are the key properties of (1,1,1-trichloro-2-methylpropan-2-yl) N-tert-butylcarbamate?
(1,1,1-trichloro-2-methylpropan-2-yl) N-tert-butylcarbamate has a molecular weight of 276.59 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trichloro-2-methylpropan-2-yl) N-tert-butylcarbamate is sourced from PubChem (CID 58798525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).