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

C11H17NO5 — CID 81067002

IUPAC3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)C1=COCCO1)CC(=O)O
InChIInChI=1S/C11H17NO5/c1-2-8(5-10(13)14)6-12-11(15)9-7-16-3-4-17-9/h7-8H,2-6H2,1H3,(H,12,15)(H,13,14)
InChIKeyVFBSAVVTBPHFBF-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.49
Rot. Bonds6

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

3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid (PubChem CID 81067002) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid
PubChem CID81067002
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)C1=COCCO1)CC(=O)O
InChIInChI=1S/C11H17NO5/c1-2-8(5-10(13)14)6-12-11(15)9-7-16-3-4-17-9/h7-8H,2-6H2,1H3,(H,12,15)(H,13,14)
InChIKeyVFBSAVVTBPHFBF-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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Related Compounds

(3S)-3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]-5-methylhexanoic acid
CID 65493277
N-(2-hydroxypropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 43392740
2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)acetic acid
CID 28789456
N-[2-methyl-3-(methylamino)propyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 115302597
N-[(2R)-1-hydroxybutan-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 103920042
5-(2,3-dihydro-1,4-dioxine-5-carbonylamino)hexanoic acid
CID 82854747
N-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 13088123
3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid
CID 81064781
3-[[(4-hydroxybenzoyl)amino]methyl]pentanoic acid
CID 81067009
3-[[(4-methylbenzoyl)amino]methyl]pentanoic acid
CID 81065864
3-[[(4-fluorobenzoyl)amino]methyl]pentanoic acid
CID 81066397
3-[[(5-chlorofuran-2-carbonyl)amino]methyl]pentanoic acid
CID 81065294

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid (CID 81067002) is 3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid is CCC(CNC(=O)C1=COCCO1)CC(=O)O.
What is the InChIKey of 3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid?
The InChIKey is VFBSAVVTBPHFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-2-8(5-10(13)14)6-12-11(15)9-7-16-3-4-17-9/h7-8H,2-6H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid?
3-[(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 3-[(2,3-dihydro-1,4-dioxine-5-carbonylamino)methyl]pentanoic acid is sourced from PubChem (CID 81067002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).