tert-butyl N-[2-(4,4-dichlorobut-3-enoylamino)ethyl]-N-methylcarbamate

C12H20Cl2N2O3 — CID 167955140

IUPACtert-butyl N-[2-(4,4-dichlorobut-3-enoylamino)ethyl]-N-methylcarbamate
SMILESCN(CCNC(=O)CC=C(Cl)Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20Cl2N2O3/c1-12(2,3)19-11(18)16(4)8-7-15-10(17)6-5-9(13)14/h5H,6-8H2,1-4H3,(H,15,17)
InChIKeyWULOMYLUQRMHGD-UHFFFAOYSA-N
MW311.21 g/mol
LogP2.68
Rot. Bonds5

About tert-butyl N-[2-(4,4-dichlorobut-3-enoylamino)ethyl]-N-methylcarbamate

tert-butyl N-[2-(4,4-dichlorobut-3-enoylamino)ethyl]-N-methylcarbamate (PubChem CID 167955140) has the molecular formula C12H20Cl2N2O3 and a molecular weight of 311.21 g/mol. Its IUPAC name is tert-butyl N-[2-(4,4-dichlorobut-3-enoylamino)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4,4-dichlorobut-3-enoylamino)ethyl]-N-methylcarbamate
PubChem CID167955140
Molecular FormulaC12H20Cl2N2O3
Molecular Weight311.21 g/mol
Exact Mass310.09
IUPAC Nametert-butyl N-[2-(4,4-dichlorobut-3-enoylamino)ethyl]-N-methylcarbamate
SMILESCN(CCNC(=O)CC=C(Cl)Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20Cl2N2O3/c1-12(2,3)19-11(18)16(4)8-7-15-10(17)6-5-9(13)14/h5H,6-8H2,1-4H3,(H,15,17)
InChIKeyWULOMYLUQRMHGD-UHFFFAOYSA-N
XLogP2.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4,4-dichlorobut-3-enoylamino)ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(4,4-dichlorobut-3-enoylamino)ethyl]-N-methylcarbamate (CID 167955140) is tert-butyl N-[2-(4,4-dichlorobut-3-enoylamino)ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(4,4-dichlorobut-3-enoylamino)ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(4,4-dichlorobut-3-enoylamino)ethyl]-N-methylcarbamate is CN(CCNC(=O)CC=C(Cl)Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(4,4-dichlorobut-3-enoylamino)ethyl]-N-methylcarbamate?
The InChIKey is WULOMYLUQRMHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Cl2N2O3/c1-12(2,3)19-11(18)16(4)8-7-15-10(17)6-5-9(13)14/h5H,6-8H2,1-4H3,(H,15,17).
What are the key properties of tert-butyl N-[2-(4,4-dichlorobut-3-enoylamino)ethyl]-N-methylcarbamate?
tert-butyl N-[2-(4,4-dichlorobut-3-enoylamino)ethyl]-N-methylcarbamate has a molecular weight of 311.21 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4,4-dichlorobut-3-enoylamino)ethyl]-N-methylcarbamate is sourced from PubChem (CID 167955140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).