2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate

C19H33NO6 — CID 123465925

IUPAC2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCOC(=O)C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H33NO6/c1-13(2)15(21)24-10-9-20-17(23)26-12-11-25-16(22)14(18(3,4)5)19(6,7)8/h14H,1,9-12H2,2-8H3,(H,20,23)
InChIKeyHZVBWCNJQZGDHK-UHFFFAOYSA-N
MW371.47 g/mol
LogP3.08
Rot. Bonds8

About 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate

2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate (PubChem CID 123465925) has the molecular formula C19H33NO6 and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
PubChem CID123465925
Molecular FormulaC19H33NO6
Molecular Weight371.47 g/mol
Exact Mass371.23
IUPAC Name2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCOC(=O)C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H33NO6/c1-13(2)15(21)24-10-9-20-17(23)26-12-11-25-16(22)14(18(3,4)5)19(6,7)8/h14H,1,9-12H2,2-8H3,(H,20,23)
InChIKeyHZVBWCNJQZGDHK-UHFFFAOYSA-N
XLogP3.08
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate
CID 170127966
2-(2,2,4-trimethylpentan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 166881112
2-(2-formyloxyethoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 89172590
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
2-(2,2,5,5-tetramethylhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 89000267
2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91147107
2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 158424500
2-[2-(4-methylpentoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 166456371
2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 139355367
2-(methoxycarbonylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 158290359
2-(2,2-dimethylpropanoylamino)ethyl 2-methylprop-2-enoate
CID 90228448

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate?
The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate (CID 123465925) is 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate is C=C(C)C(=O)OCCNC(=O)OCCOC(=O)C(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate?
The InChIKey is HZVBWCNJQZGDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO6/c1-13(2)15(21)24-10-9-20-17(23)26-12-11-25-16(22)14(18(3,4)5)19(6,7)8/h14H,1,9-12H2,2-8H3,(H,20,23).
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate?
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate has a molecular weight of 371.47 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate is sourced from PubChem (CID 123465925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).