tert-butyl N-[(E)-4,4-dimethylpent-2-enyl]-N-(2,2,2-trichloroacetyl)carbamate

C14H22Cl3NO3 — CID 10570419

IUPACtert-butyl N-[(E)-4,4-dimethylpent-2-enyl]-N-(2,2,2-trichloroacetyl)carbamate
SMILESCC(C)(C)/C=C/CN(C(=O)OC(C)(C)C)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H22Cl3NO3/c1-12(2,3)8-7-9-18(10(19)14(15,16)17)11(20)21-13(4,5)6/h7-8H,9H2,1-6H3/b8-7+
InChIKeyMRDDZALFMRRTQQ-BQYQJAHWSA-N
MW358.69 g/mol
LogP4.72
Rot. Bonds2

About tert-butyl N-[(E)-4,4-dimethylpent-2-enyl]-N-(2,2,2-trichloroacetyl)carbamate

tert-butyl N-[(E)-4,4-dimethylpent-2-enyl]-N-(2,2,2-trichloroacetyl)carbamate (PubChem CID 10570419) has the molecular formula C14H22Cl3NO3 and a molecular weight of 358.69 g/mol. Its IUPAC name is tert-butyl N-[(E)-4,4-dimethylpent-2-enyl]-N-(2,2,2-trichloroacetyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4,4-dimethylpent-2-enyl]-N-(2,2,2-trichloroacetyl)carbamate
PubChem CID10570419
Molecular FormulaC14H22Cl3NO3
Molecular Weight358.69 g/mol
Exact Mass357.07
IUPAC Nametert-butyl N-[(E)-4,4-dimethylpent-2-enyl]-N-(2,2,2-trichloroacetyl)carbamate
SMILESCC(C)(C)/C=C/CN(C(=O)OC(C)(C)C)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H22Cl3NO3/c1-12(2,3)8-7-9-18(10(19)14(15,16)17)11(20)21-13(4,5)6/h7-8H,9H2,1-6H3/b8-7+
InChIKeyMRDDZALFMRRTQQ-BQYQJAHWSA-N
XLogP4.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.69
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E)-but-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11777975
tert-butyl N-(2,2,2-trichloroacetyl)-N-[(Z)-2-trimethylsilylbut-2-enyl]carbamate
CID 10668039
tert-butyl N-(2,2,2-trichloroacetyl)-N-[(Z)-2-trimethylsilylpent-2-enyl]carbamate
CID 11795418
tert-butyl N-[(Z)-4-methyl-2-trimethylsilylpent-2-enyl]-N-(2,2,2-trichloroacetyl)carbamate
CID 10645606
methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]prop-2-enoate
CID 10728810
tert-butyl N-but-3-enoyl-N-prop-2-enylcarbamate
CID 51050847
tert-butyl N-(5,5-dimethylhexa-2,3-dienyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11609526
tert-butyl N-pent-4-enoyl-N-prop-2-enylcarbamate
CID 46201500
tert-butyl N-(2-aminoethyl)-N-[[(E)-3,3-dimethylbut-1-enyl]carbamoyl]carbamate
CID 108911610
tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-prop-2-enylcarbamate
CID 102520805
S-[(Z)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl] benzenecarbothioate
CID 139701970
tert-butyl N-hex-1-en-3-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 14143447

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4,4-dimethylpent-2-enyl]-N-(2,2,2-trichloroacetyl)carbamate?
The IUPAC name of tert-butyl N-[(E)-4,4-dimethylpent-2-enyl]-N-(2,2,2-trichloroacetyl)carbamate (CID 10570419) is tert-butyl N-[(E)-4,4-dimethylpent-2-enyl]-N-(2,2,2-trichloroacetyl)carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4,4-dimethylpent-2-enyl]-N-(2,2,2-trichloroacetyl)carbamate?
The canonical SMILES for tert-butyl N-[(E)-4,4-dimethylpent-2-enyl]-N-(2,2,2-trichloroacetyl)carbamate is CC(C)(C)/C=C/CN(C(=O)OC(C)(C)C)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of tert-butyl N-[(E)-4,4-dimethylpent-2-enyl]-N-(2,2,2-trichloroacetyl)carbamate?
The InChIKey is MRDDZALFMRRTQQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H22Cl3NO3/c1-12(2,3)8-7-9-18(10(19)14(15,16)17)11(20)21-13(4,5)6/h7-8H,9H2,1-6H3/b8-7+.
What are the key properties of tert-butyl N-[(E)-4,4-dimethylpent-2-enyl]-N-(2,2,2-trichloroacetyl)carbamate?
tert-butyl N-[(E)-4,4-dimethylpent-2-enyl]-N-(2,2,2-trichloroacetyl)carbamate has a molecular weight of 358.69 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4,4-dimethylpent-2-enyl]-N-(2,2,2-trichloroacetyl)carbamate is sourced from PubChem (CID 10570419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).