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

C12H21NO3 — CID 59532975

IUPAC4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate
SMILESC=C(C)C(=O)NCCCCOC(=O)C(C)C
InChIInChI=1S/C12H21NO3/c1-9(2)11(14)13-7-5-6-8-16-12(15)10(3)4/h10H,1,5-8H2,2-4H3,(H,13,14)
InChIKeyJRWZRXFRPGLDDL-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.66
Rot. Bonds7

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

4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate (PubChem CID 59532975) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate.

Molecular Properties

Compound Name4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate
PubChem CID59532975
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate
SMILESC=C(C)C(=O)NCCCCOC(=O)C(C)C
InChIInChI=1S/C12H21NO3/c1-9(2)11(14)13-7-5-6-8-16-12(15)10(3)4/h10H,1,5-8H2,2-4H3,(H,13,14)
InChIKeyJRWZRXFRPGLDDL-UHFFFAOYSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.66
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'}

Analyze 4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-methylprop-2-enoylamino)butyl acetate
CID 87413342
3-(2-methylprop-2-enoylamino)propyl 2-hydroxypropanoate
CID 87094013
N-(5-methoxypentyl)-2-methylprop-2-enamide
CID 137383659
6-(prop-2-enoylamino)hexyl 2-methylpropanoate
CID 59532953
2-(2-methylprop-2-enoylamino)ethyl 2-hydroxypropanoate
CID 87093893
2-methyl-N-(4-pentoxybutyl)prop-2-enamide
CID 102118160
N-(8-aminooctyl)-2-methylprop-2-enamide
CID 86094836
3-(prop-2-enoylamino)propyl 2-methylpropanoate
CID 147188833
N-(3-aminopropyl)-2-methylprop-2-enamide
CID 158225145
2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide
CID 59773657
(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 18391586
N-icosyl-2-methylprop-2-enamide
CID 22336363

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate?
The IUPAC name of 4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate (CID 59532975) is 4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate.
What is the SMILES notation for 4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate?
The canonical SMILES for 4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate is C=C(C)C(=O)NCCCCOC(=O)C(C)C.
What is the InChIKey of 4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate?
The InChIKey is JRWZRXFRPGLDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(2)11(14)13-7-5-6-8-16-12(15)10(3)4/h10H,1,5-8H2,2-4H3,(H,13,14).
What are the key properties of 4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate?
4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate has a molecular weight of 227.30 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate is sourced from PubChem (CID 59532975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).