methyl 2-methyl-2-(3-methylbut-2-enoylamino)pentanoate

C12H21NO3 — CID 43431505

IUPACmethyl 2-methyl-2-(3-methylbut-2-enoylamino)pentanoate
SMILESCCCC(C)(NC(=O)C=C(C)C)C(=O)OC
InChIInChI=1S/C12H21NO3/c1-6-7-12(4,11(15)16-5)13-10(14)8-9(2)3/h8H,6-7H2,1-5H3,(H,13,14)
InChIKeyHGGIAAPCKVJEFX-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.80
Rot. Bonds5

About methyl 2-methyl-2-(3-methylbut-2-enoylamino)pentanoate

methyl 2-methyl-2-(3-methylbut-2-enoylamino)pentanoate (PubChem CID 43431505) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 2-methyl-2-(3-methylbut-2-enoylamino)pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(3-methylbut-2-enoylamino)pentanoate
PubChem CID43431505
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 2-methyl-2-(3-methylbut-2-enoylamino)pentanoate
SMILESCCCC(C)(NC(=O)C=C(C)C)C(=O)OC
InChIInChI=1S/C12H21NO3/c1-6-7-12(4,11(15)16-5)13-10(14)8-9(2)3/h8H,6-7H2,1-5H3,(H,13,14)
InChIKeyHGGIAAPCKVJEFX-UHFFFAOYSA-N
XLogP1.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(3-methylbut-2-enoylamino)pentanoate?
The IUPAC name of methyl 2-methyl-2-(3-methylbut-2-enoylamino)pentanoate (CID 43431505) is methyl 2-methyl-2-(3-methylbut-2-enoylamino)pentanoate.
What is the SMILES notation for methyl 2-methyl-2-(3-methylbut-2-enoylamino)pentanoate?
The canonical SMILES for methyl 2-methyl-2-(3-methylbut-2-enoylamino)pentanoate is CCCC(C)(NC(=O)C=C(C)C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-(3-methylbut-2-enoylamino)pentanoate?
The InChIKey is HGGIAAPCKVJEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-7-12(4,11(15)16-5)13-10(14)8-9(2)3/h8H,6-7H2,1-5H3,(H,13,14).
What are the key properties of methyl 2-methyl-2-(3-methylbut-2-enoylamino)pentanoate?
methyl 2-methyl-2-(3-methylbut-2-enoylamino)pentanoate has a molecular weight of 227.30 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(3-methylbut-2-enoylamino)pentanoate is sourced from PubChem (CID 43431505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).