3-[1,4-dioxane-2-carbonyl(ethyl)amino]butanoic acid

C11H19NO5 — CID 62822627

IUPAC3-[1,4-dioxane-2-carbonyl(ethyl)amino]butanoic acid
SMILESCCN(C(=O)C1COCCO1)C(C)CC(=O)O
InChIInChI=1S/C11H19NO5/c1-3-12(8(2)6-10(13)14)11(15)9-7-16-4-5-17-9/h8-9H,3-7H2,1-2H3,(H,13,14)
InChIKeyNQONQNUWBBYJKP-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.11
Rot. Bonds5

About 3-[1,4-dioxane-2-carbonyl(ethyl)amino]butanoic acid

3-[1,4-dioxane-2-carbonyl(ethyl)amino]butanoic acid (PubChem CID 62822627) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 3-[1,4-dioxane-2-carbonyl(ethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[1,4-dioxane-2-carbonyl(ethyl)amino]butanoic acid
PubChem CID62822627
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name3-[1,4-dioxane-2-carbonyl(ethyl)amino]butanoic acid
SMILESCCN(C(=O)C1COCCO1)C(C)CC(=O)O
InChIInChI=1S/C11H19NO5/c1-3-12(8(2)6-10(13)14)11(15)9-7-16-4-5-17-9/h8-9H,3-7H2,1-2H3,(H,13,14)
InChIKeyNQONQNUWBBYJKP-UHFFFAOYSA-N
XLogP0.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl(oxolane-2-carbonyl)amino]butanoic acid
CID 62821547
3-[ethyl-(5-methyloxolane-2-carbonyl)amino]butanoic acid
CID 81324296
3-[ethyl-[4-(methylamino)oxolane-3-carbonyl]amino]butanoic acid
CID 66267433
(2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid
CID 129468489
3-[(3-carbamoylmorpholine-4-carbonyl)-ethylamino]butanoic acid
CID 83095443
2-[cyclopropyl(1,4-dioxane-2-carbonyl)amino]acetic acid
CID 60825516
N-[(4-aminophenyl)methyl]-N-propan-2-yl-1,4-dioxane-2-carboxamide
CID 62797970
(2S)-N-methyl-N-[(1R)-2-methyl-1-phenylpropyl]-1,4-dioxane-2-carboxamide
CID 96531726
(2S)-N-methyl-N-[(1S)-2-methyl-1-phenylpropyl]-1,4-dioxane-2-carboxamide
CID 96531725
1-(1,4-dioxan-2-yl)-2-methylpentan-1-one
CID 107891217
(2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-1,4-dioxane-2-carboxamide
CID 94486627
(2R)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-1,4-dioxane-2-carboxamide
CID 94486629

Frequently Asked Questions

What is the IUPAC name of 3-[1,4-dioxane-2-carbonyl(ethyl)amino]butanoic acid?
The IUPAC name of 3-[1,4-dioxane-2-carbonyl(ethyl)amino]butanoic acid (CID 62822627) is 3-[1,4-dioxane-2-carbonyl(ethyl)amino]butanoic acid.
What is the SMILES notation for 3-[1,4-dioxane-2-carbonyl(ethyl)amino]butanoic acid?
The canonical SMILES for 3-[1,4-dioxane-2-carbonyl(ethyl)amino]butanoic acid is CCN(C(=O)C1COCCO1)C(C)CC(=O)O.
What is the InChIKey of 3-[1,4-dioxane-2-carbonyl(ethyl)amino]butanoic acid?
The InChIKey is NQONQNUWBBYJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-3-12(8(2)6-10(13)14)11(15)9-7-16-4-5-17-9/h8-9H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 3-[1,4-dioxane-2-carbonyl(ethyl)amino]butanoic acid?
3-[1,4-dioxane-2-carbonyl(ethyl)amino]butanoic acid has a molecular weight of 245.27 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,4-dioxane-2-carbonyl(ethyl)amino]butanoic acid is sourced from PubChem (CID 62822627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).