tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-(2-hydroxyethyl)carbamate

C13H24N2O4 — CID 134555761

IUPACtert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-(2-hydroxyethyl)carbamate
SMILESCN(C)C(=O)/C=C/CN(CCO)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-13(2,3)19-12(18)15(9-10-16)8-6-7-11(17)14(4)5/h6-7,16H,8-10H2,1-5H3/b7-6+
InChIKeyCQOQQQOVQCNNPG-VOTSOKGWSA-N
MW272.34 g/mol
LogP0.86
Rot. Bonds5

About tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 134555761) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-(2-hydroxyethyl)carbamate
PubChem CID134555761
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nametert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-(2-hydroxyethyl)carbamate
SMILESCN(C)C(=O)/C=C/CN(CCO)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-13(2,3)19-12(18)15(9-10-16)8-6-7-11(17)14(4)5/h6-7,16H,8-10H2,1-5H3/b7-6+
InChIKeyCQOQQQOVQCNNPG-VOTSOKGWSA-N
XLogP0.86
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-(2-hydroxyethyl)carbamate?
The IUPAC name of tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-(2-hydroxyethyl)carbamate (CID 134555761) is tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-(2-hydroxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-(2-hydroxyethyl)carbamate is CN(C)C(=O)/C=C/CN(CCO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-(2-hydroxyethyl)carbamate?
The InChIKey is CQOQQQOVQCNNPG-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-13(2,3)19-12(18)15(9-10-16)8-6-7-11(17)14(4)5/h6-7,16H,8-10H2,1-5H3/b7-6+.
What are the key properties of tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-(2-hydroxyethyl)carbamate?
tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 272.34 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 134555761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).