4-(prop-2-enoylamino)butyl 2-methylpropanoate

C11H19NO3 — CID 59532850

IUPAC4-(prop-2-enoylamino)butyl 2-methylpropanoate
SMILESC=CC(=O)NCCCCOC(=O)C(C)C
InChIInChI=1S/C11H19NO3/c1-4-10(13)12-7-5-6-8-15-11(14)9(2)3/h4,9H,1,5-8H2,2-3H3,(H,12,13)
InChIKeyWGOMBIJGVYZQPG-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.27
Rot. Bonds7

About 4-(prop-2-enoylamino)butyl 2-methylpropanoate

4-(prop-2-enoylamino)butyl 2-methylpropanoate (PubChem CID 59532850) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-(prop-2-enoylamino)butyl 2-methylpropanoate.

Molecular Properties

Compound Name4-(prop-2-enoylamino)butyl 2-methylpropanoate
PubChem CID59532850
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name4-(prop-2-enoylamino)butyl 2-methylpropanoate
SMILESC=CC(=O)NCCCCOC(=O)C(C)C
InChIInChI=1S/C11H19NO3/c1-4-10(13)12-7-5-6-8-15-11(14)9(2)3/h4,9H,1,5-8H2,2-3H3,(H,12,13)
InChIKeyWGOMBIJGVYZQPG-UHFFFAOYSA-N
XLogP1.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

beta-Alanine, N-acryloyl-, isobutyl ester
CID 91692684
beta-Alanine, N-acryloyl-, butyl ester
CID 91692696
beta-Alanine, N-acryloyl-, isohexyl ester
CID 91692683
N-(4-ethoxybutyl)prop-2-enamide
CID 13587534
N-(4-butoxybutyl)prop-2-enamide
CID 13587535
N-(4-methoxybutyl)prop-2-enamide
CID 13587536
N-(4-butoxybutyl)-2-methylprop-2-enamide
CID 13587553
6-(Prop-2-enoylamino)hexyl acetate
CID 15608863
4-(Propanoylamino)butyl prop-2-enoate
CID 17789548
Ethyl 4-(prop-2-enoylamino)butanoate
CID 22081735
Methyl 4-(prop-2-enoylamino)butanoate
CID 54008551
2-Methylpropyl 4-(butylamino)-4-oxobut-2-enoate
CID 54121284

Frequently Asked Questions

What is the IUPAC name of 4-(prop-2-enoylamino)butyl 2-methylpropanoate?
The IUPAC name of 4-(prop-2-enoylamino)butyl 2-methylpropanoate (CID 59532850) is 4-(prop-2-enoylamino)butyl 2-methylpropanoate.
What is the SMILES notation for 4-(prop-2-enoylamino)butyl 2-methylpropanoate?
The canonical SMILES for 4-(prop-2-enoylamino)butyl 2-methylpropanoate is C=CC(=O)NCCCCOC(=O)C(C)C.
What is the InChIKey of 4-(prop-2-enoylamino)butyl 2-methylpropanoate?
The InChIKey is WGOMBIJGVYZQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-10(13)12-7-5-6-8-15-11(14)9(2)3/h4,9H,1,5-8H2,2-3H3,(H,12,13).
What are the key properties of 4-(prop-2-enoylamino)butyl 2-methylpropanoate?
4-(prop-2-enoylamino)butyl 2-methylpropanoate has a molecular weight of 213.28 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-enoylamino)butyl 2-methylpropanoate is sourced from PubChem (CID 59532850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).