[3-methyl-2-(2-methylprop-2-enoylamino)butyl] 2-methylprop-2-enoate

C13H21NO3 — CID 101442825

IUPAC[3-methyl-2-(2-methylprop-2-enoylamino)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)NC(COC(=O)C(=C)C)C(C)C
InChIInChI=1S/C13H21NO3/c1-8(2)11(14-12(15)9(3)4)7-17-13(16)10(5)6/h8,11H,3,5,7H2,1-2,4,6H3,(H,14,15)
InChIKeySPSWXBZWDREFNK-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.82
Rot. Bonds6

About [3-methyl-2-(2-methylprop-2-enoylamino)butyl] 2-methylprop-2-enoate

[3-methyl-2-(2-methylprop-2-enoylamino)butyl] 2-methylprop-2-enoate (PubChem CID 101442825) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is [3-methyl-2-(2-methylprop-2-enoylamino)butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-methyl-2-(2-methylprop-2-enoylamino)butyl] 2-methylprop-2-enoate
PubChem CID101442825
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name[3-methyl-2-(2-methylprop-2-enoylamino)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)NC(COC(=O)C(=C)C)C(C)C
InChIInChI=1S/C13H21NO3/c1-8(2)11(14-12(15)9(3)4)7-17-13(16)10(5)6/h8,11H,3,5,7H2,1-2,4,6H3,(H,14,15)
InChIKeySPSWXBZWDREFNK-UHFFFAOYSA-N
XLogP1.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655
ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 171797944
[2,5-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl] 2-methylprop-2-enoate
CID 139804222
2,3-dihydroxybutyl 2-methylprop-2-enoate
CID 22149440
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
[3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428941
ethane;2-methanidylpropyl 2-methylprop-2-enoate;tungsten(2+)
CID 20605307
ethyl 2-[(1-methoxy-3-methylbutan-2-yl)amino]-2-oxoacetate
CID 65048237
[3-methoxy-2-(methoxymethyl)propyl] 2-methylprop-2-enoate
CID 58701380
2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide
CID 167017883
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
zinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate)
CID 160963047

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(2-methylprop-2-enoylamino)butyl] 2-methylprop-2-enoate?
The IUPAC name of [3-methyl-2-(2-methylprop-2-enoylamino)butyl] 2-methylprop-2-enoate (CID 101442825) is [3-methyl-2-(2-methylprop-2-enoylamino)butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-methyl-2-(2-methylprop-2-enoylamino)butyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-methyl-2-(2-methylprop-2-enoylamino)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)NC(COC(=O)C(=C)C)C(C)C.
What is the InChIKey of [3-methyl-2-(2-methylprop-2-enoylamino)butyl] 2-methylprop-2-enoate?
The InChIKey is SPSWXBZWDREFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8(2)11(14-12(15)9(3)4)7-17-13(16)10(5)6/h8,11H,3,5,7H2,1-2,4,6H3,(H,14,15).
What are the key properties of [3-methyl-2-(2-methylprop-2-enoylamino)butyl] 2-methylprop-2-enoate?
[3-methyl-2-(2-methylprop-2-enoylamino)butyl] 2-methylprop-2-enoate has a molecular weight of 239.31 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(2-methylprop-2-enoylamino)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 101442825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).