2-(1,4-dioxan-2-ylmethylamino)-2-ethylbutanoic acid

C11H21NO4 — CID 114991125

IUPAC2-(1,4-dioxan-2-ylmethylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NCC1COCCO1)C(=O)O
InChIInChI=1S/C11H21NO4/c1-3-11(4-2,10(13)14)12-7-9-8-15-5-6-16-9/h9,12H,3-8H2,1-2H3,(H,13,14)
InChIKeyWPKVWYWOZBYDRW-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.63
Rot. Bonds6

About 2-(1,4-dioxan-2-ylmethylamino)-2-ethylbutanoic acid

2-(1,4-dioxan-2-ylmethylamino)-2-ethylbutanoic acid (PubChem CID 114991125) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethylamino)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethylamino)-2-ethylbutanoic acid
PubChem CID114991125
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name2-(1,4-dioxan-2-ylmethylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NCC1COCCO1)C(=O)O
InChIInChI=1S/C11H21NO4/c1-3-11(4-2,10(13)14)12-7-9-8-15-5-6-16-9/h9,12H,3-8H2,1-2H3,(H,13,14)
InChIKeyWPKVWYWOZBYDRW-UHFFFAOYSA-N
XLogP0.63
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(Propan-2-yl)amino]oxane-4-carboxylic acid
CID 16243709
2,3-dihydroxypropyl (2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoate
CID 88026004
2-[(2-Ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid
CID 88738228
2-[[2-methyl-4-oxo-4-[(3S)-oxolan-3-yl]oxybutan-2-yl]amino]acetic acid
CID 89857917
2,3-Dihydroxypropyl 2-(butan-2-ylamino)-2-methylbutanoate
CID 91251756
2-[(2-Ethoxy-2-oxoethyl)amino]-2-methylbutanoic acid
CID 114987835
4-Aminooxane-4-carboxylic acid;2-(tert-butylamino)acetic acid
CID 118664169
Ethyl 2-[(3-butoxy-2-hydroxypropyl)amino]-3-methylbutanoate
CID 166564731
2-[[3-(2,2-Dimethylbutanoyloxy)-2-hydroxypropyl]amino]-2-methylpropanoic acid
CID 176775355
4-(2-Methylpropylamino)oxane-4-carboxylic acid
CID 16243712
4-(Butylamino)oxane-4-carboxylic acid
CID 16243713
3,3-Diethyl-6-methylmorpholin-2-one
CID 22689069

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethylamino)-2-ethylbutanoic acid?
The IUPAC name of 2-(1,4-dioxan-2-ylmethylamino)-2-ethylbutanoic acid (CID 114991125) is 2-(1,4-dioxan-2-ylmethylamino)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethylamino)-2-ethylbutanoic acid?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethylamino)-2-ethylbutanoic acid is CCC(CC)(NCC1COCCO1)C(=O)O.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethylamino)-2-ethylbutanoic acid?
The InChIKey is WPKVWYWOZBYDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-3-11(4-2,10(13)14)12-7-9-8-15-5-6-16-9/h9,12H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-(1,4-dioxan-2-ylmethylamino)-2-ethylbutanoic acid?
2-(1,4-dioxan-2-ylmethylamino)-2-ethylbutanoic acid has a molecular weight of 231.29 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethylamino)-2-ethylbutanoic acid is sourced from PubChem (CID 114991125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).