2-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid

C11H17NO5 — CID 65218509

IUPAC2-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid
SMILESCCCC(CNC(=O)C1=COCCO1)C(=O)O
InChIInChI=1S/C11H17NO5/c1-2-3-8(11(14)15)6-12-10(13)9-7-16-4-5-17-9/h7-8H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyFTBAEOLYQUEFAW-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.49
Rot. Bonds6

About 2-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid

2-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid (PubChem CID 65218509) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name2-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid
PubChem CID65218509
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name2-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid
SMILESCCCC(CNC(=O)C1=COCCO1)C(=O)O
InChIInChI=1S/C11H17NO5/c1-2-3-8(11(14)15)6-12-10(13)9-7-16-4-5-17-9/h7-8H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyFTBAEOLYQUEFAW-UHFFFAOYSA-N
XLogP0.49
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid?
The IUPAC name of 2-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid (CID 65218509) is 2-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid.
What is the SMILES notation for 2-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid?
The canonical SMILES for 2-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid is CCCC(CNC(=O)C1=COCCO1)C(=O)O.
What is the InChIKey of 2-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid?
The InChIKey is FTBAEOLYQUEFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-2-3-8(11(14)15)6-12-10(13)9-7-16-4-5-17-9/h7-8H,2-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid?
2-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid has a molecular weight of 243.26 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid is sourced from PubChem (CID 65218509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).