4-[N-(2,3-dihydro-1,4-dioxine-5-carbonyl)anilino]butanoic acid

C15H17NO5 — CID 60832514

IUPAC4-[N-(2,3-dihydro-1,4-dioxine-5-carbonyl)anilino]butanoic acid
SMILESO=C(O)CCCN(C(=O)C1=COCCO1)c1ccccc1
InChIInChI=1S/C15H17NO5/c17-14(18)7-4-8-16(12-5-2-1-3-6-12)15(19)13-11-20-9-10-21-13/h1-3,5-6,11H,4,7-10H2,(H,17,18)
InChIKeyDZAGNSHFWFUHBD-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.77
Rot. Bonds6

About 4-[N-(2,3-dihydro-1,4-dioxine-5-carbonyl)anilino]butanoic acid

4-[N-(2,3-dihydro-1,4-dioxine-5-carbonyl)anilino]butanoic acid (PubChem CID 60832514) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 4-[N-(2,3-dihydro-1,4-dioxine-5-carbonyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[N-(2,3-dihydro-1,4-dioxine-5-carbonyl)anilino]butanoic acid
PubChem CID60832514
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name4-[N-(2,3-dihydro-1,4-dioxine-5-carbonyl)anilino]butanoic acid
SMILESO=C(O)CCCN(C(=O)C1=COCCO1)c1ccccc1
InChIInChI=1S/C15H17NO5/c17-14(18)7-4-8-16(12-5-2-1-3-6-12)15(19)13-11-20-9-10-21-13/h1-3,5-6,11H,4,7-10H2,(H,17,18)
InChIKeyDZAGNSHFWFUHBD-UHFFFAOYSA-N
XLogP1.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-(N-benzoylanilino)nonanoic acid
CID 10066664
4-[N-(3-aminopropanoyl)anilino]butanoic acid
CID 61161462
4-(N-[(2R)-oxolane-2-carbonyl]anilino)butanoic acid
CID 104855556
4-[N-(cyclopropylcarbamoyl)anilino]butanoic acid
CID 61187931
4-(N-[2-hydroxypropyl(methyl)carbamoyl]anilino)butanoic acid
CID 62335673
4-[N-(2-methylpropylcarbamoyl)anilino]butanoic acid
CID 61188835
5-(2,3-dihydro-1,4-dioxine-5-carbonylamino)hexanoic acid
CID 82854747
4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid
CID 60657240
4-(N-chloroanilino)butanoic acid
CID 175293353
N-ethyl-N-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 130621806
4-(N-(2-amino-2-cyclopropylpropanoyl)anilino)butanoic acid
CID 61159538
N-(2-phenylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 18108680

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2,3-dihydro-1,4-dioxine-5-carbonyl)anilino]butanoic acid?
The IUPAC name of 4-[N-(2,3-dihydro-1,4-dioxine-5-carbonyl)anilino]butanoic acid (CID 60832514) is 4-[N-(2,3-dihydro-1,4-dioxine-5-carbonyl)anilino]butanoic acid.
What is the SMILES notation for 4-[N-(2,3-dihydro-1,4-dioxine-5-carbonyl)anilino]butanoic acid?
The canonical SMILES for 4-[N-(2,3-dihydro-1,4-dioxine-5-carbonyl)anilino]butanoic acid is O=C(O)CCCN(C(=O)C1=COCCO1)c1ccccc1.
What is the InChIKey of 4-[N-(2,3-dihydro-1,4-dioxine-5-carbonyl)anilino]butanoic acid?
The InChIKey is DZAGNSHFWFUHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c17-14(18)7-4-8-16(12-5-2-1-3-6-12)15(19)13-11-20-9-10-21-13/h1-3,5-6,11H,4,7-10H2,(H,17,18).
What are the key properties of 4-[N-(2,3-dihydro-1,4-dioxine-5-carbonyl)anilino]butanoic acid?
4-[N-(2,3-dihydro-1,4-dioxine-5-carbonyl)anilino]butanoic acid has a molecular weight of 291.30 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2,3-dihydro-1,4-dioxine-5-carbonyl)anilino]butanoic acid is sourced from PubChem (CID 60832514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).