2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

C27H47NO8 — CID 170852495

IUPAC2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCNC(C)(C)C
InChIInChI=1S/C10H19NO2.C8H14O2.C5H8O2.C4H6O2/c1-8(2)9(12)13-7-6-11-10(3,4)5;1-4-5-6-10-8(9)7(2)3;1-4(2)5(6)7-3;1-3(2)4(5)6/h11H,1,6-7H2,2-5H3;2,4-6H2,1,3H3;1H2,2-3H3;1H2,2H3,(H,5,6)
InChIKeyOEBAFXOUNRKPDK-UHFFFAOYSA-N
MW513.67 g/mol
LogP4.78
Rot. Bonds10

About 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 170852495) has the molecular formula C27H47NO8 and a molecular weight of 513.67 g/mol. Its IUPAC name is 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID170852495
Molecular FormulaC27H47NO8
Molecular Weight513.67 g/mol
Exact Mass513.33
IUPAC Name2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCNC(C)(C)C
InChIInChI=1S/C10H19NO2.C8H14O2.C5H8O2.C4H6O2/c1-8(2)9(12)13-7-6-11-10(3,4)5;1-4-5-6-10-8(9)7(2)3;1-4(2)5(6)7-3;1-3(2)4(5)6/h11H,1,6-7H2,2-5H3;2,4-6H2,1,3H3;1H2,2-3H3;1H2,2H3,(H,5,6)
InChIKeyOEBAFXOUNRKPDK-UHFFFAOYSA-N
XLogP4.78
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.67
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 170852495) is 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCNC(C)(C)C.
What is the InChIKey of 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is OEBAFXOUNRKPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.C8H14O2.C5H8O2.C4H6O2/c1-8(2)9(12)13-7-6-11-10(3,4)5;1-4-5-6-10-8(9)7(2)3;1-4(2)5(6)7-3;1-3(2)4(5)6/h11H,1,6-7H2,2-5H3;2,4-6H2,1,3H3;1H2,2-3H3;1H2,2H3,(H,5,6).
What are the key properties of 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 513.67 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 170852495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).