3-methylbutyl 2-[ethyl(prop-2-enoyl)amino]acetate

C12H21NO3 — CID 134486244

IUPAC3-methylbutyl 2-[ethyl(prop-2-enoyl)amino]acetate
SMILESC=CC(=O)N(CC)CC(=O)OCCC(C)C
InChIInChI=1S/C12H21NO3/c1-5-11(14)13(6-2)9-12(15)16-8-7-10(3)4/h5,10H,1,6-9H2,2-4H3
InChIKeyQKBWJEPRXGZZLU-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.61
Rot. Bonds7

About 3-methylbutyl 2-[ethyl(prop-2-enoyl)amino]acetate

3-methylbutyl 2-[ethyl(prop-2-enoyl)amino]acetate (PubChem CID 134486244) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-methylbutyl 2-[ethyl(prop-2-enoyl)amino]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[ethyl(prop-2-enoyl)amino]acetate
PubChem CID134486244
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-methylbutyl 2-[ethyl(prop-2-enoyl)amino]acetate
SMILESC=CC(=O)N(CC)CC(=O)OCCC(C)C
InChIInChI=1S/C12H21NO3/c1-5-11(14)13(6-2)9-12(15)16-8-7-10(3)4/h5,10H,1,6-9H2,2-4H3
InChIKeyQKBWJEPRXGZZLU-UHFFFAOYSA-N
XLogP1.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-[pentyl(prop-2-enoyl)amino]acetate
CID 146324502
ethyl 2-[ethyl(4-methylpentanoyl)amino]acetate
CID 61012376
ethyl 2-[2-methoxyethyl(prop-2-enoyl)amino]acetate
CID 60948673
4-methylpentyl 2-[ethyl(2-methoxyethoxycarbonyl)amino]acetate
CID 91723542
3-methylbutyl 2-[acetyl(methyl)amino]acetate
CID 78863232
ethyl 2-[[(E)-but-2-enoyl]-ethylamino]acetate
CID 61011838
ethyl 2-[butyl(prop-2-enoyl)amino]acetate
CID 134486294
3-methylbutyl N-ethenylcarbamate
CID 146374933
N-ethyl-N-[2-[2-[2-[ethyl(prop-2-enoyl)amino]ethoxy]ethoxy]ethyl]prop-2-enamide
CID 101483878
N-ethyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 43616725
2-methylpropyl 3-[prop-2-enoyl(propyl)amino]propanoate
CID 134486343
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[ethyl(prop-2-enoyl)amino]acetate?
The IUPAC name of 3-methylbutyl 2-[ethyl(prop-2-enoyl)amino]acetate (CID 134486244) is 3-methylbutyl 2-[ethyl(prop-2-enoyl)amino]acetate.
What is the SMILES notation for 3-methylbutyl 2-[ethyl(prop-2-enoyl)amino]acetate?
The canonical SMILES for 3-methylbutyl 2-[ethyl(prop-2-enoyl)amino]acetate is C=CC(=O)N(CC)CC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 2-[ethyl(prop-2-enoyl)amino]acetate?
The InChIKey is QKBWJEPRXGZZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-11(14)13(6-2)9-12(15)16-8-7-10(3)4/h5,10H,1,6-9H2,2-4H3.
What are the key properties of 3-methylbutyl 2-[ethyl(prop-2-enoyl)amino]acetate?
3-methylbutyl 2-[ethyl(prop-2-enoyl)amino]acetate has a molecular weight of 227.30 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[ethyl(prop-2-enoyl)amino]acetate is sourced from PubChem (CID 134486244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).