4-[di(propan-2-yl)amino]-2-methylidenebutanoate

C11H20NO2- — CID 23065071

IUPAC4-[di(propan-2-yl)amino]-2-methylidenebutanoate
SMILESC=C(CCN(C(C)C)C(C)C)C(=O)[O-]
InChIInChI=1S/C11H21NO2/c1-8(2)12(9(3)4)7-6-10(5)11(13)14/h8-9H,5-7H2,1-4H3,(H,13,14)/p-1
InChIKeyIKOHOWIUHMJHJQ-UHFFFAOYSA-M
MW198.29 g/mol
LogP0.80
Rot. Bonds6

About 4-[di(propan-2-yl)amino]-2-methylidenebutanoate

4-[di(propan-2-yl)amino]-2-methylidenebutanoate (PubChem CID 23065071) has the molecular formula C11H20NO2- and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-[di(propan-2-yl)amino]-2-methylidenebutanoate.

Molecular Properties

Compound Name4-[di(propan-2-yl)amino]-2-methylidenebutanoate
PubChem CID23065071
Molecular FormulaC11H20NO2-
Molecular Weight198.29 g/mol
Exact Mass198.15
IUPAC Name4-[di(propan-2-yl)amino]-2-methylidenebutanoate
SMILESC=C(CCN(C(C)C)C(C)C)C(=O)[O-]
InChIInChI=1S/C11H21NO2/c1-8(2)12(9(3)4)7-6-10(5)11(13)14/h8-9H,5-7H2,1-4H3,(H,13,14)/p-1
InChIKeyIKOHOWIUHMJHJQ-UHFFFAOYSA-M
XLogP0.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.80
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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Frequently Asked Questions

What is the IUPAC name of 4-[di(propan-2-yl)amino]-2-methylidenebutanoate?
The IUPAC name of 4-[di(propan-2-yl)amino]-2-methylidenebutanoate (CID 23065071) is 4-[di(propan-2-yl)amino]-2-methylidenebutanoate.
What is the SMILES notation for 4-[di(propan-2-yl)amino]-2-methylidenebutanoate?
The canonical SMILES for 4-[di(propan-2-yl)amino]-2-methylidenebutanoate is C=C(CCN(C(C)C)C(C)C)C(=O)[O-].
What is the InChIKey of 4-[di(propan-2-yl)amino]-2-methylidenebutanoate?
The InChIKey is IKOHOWIUHMJHJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21NO2/c1-8(2)12(9(3)4)7-6-10(5)11(13)14/h8-9H,5-7H2,1-4H3,(H,13,14)/p-1.
What are the key properties of 4-[di(propan-2-yl)amino]-2-methylidenebutanoate?
4-[di(propan-2-yl)amino]-2-methylidenebutanoate has a molecular weight of 198.29 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[di(propan-2-yl)amino]-2-methylidenebutanoate is sourced from PubChem (CID 23065071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).