2-(1,4-dioxan-2-yloxy)-2-(2-piperidin-1-ylethyl)propanedioic acid

C14H23NO7 — CID 19075833

IUPAC2-(1,4-dioxan-2-yloxy)-2-(2-piperidin-1-ylethyl)propanedioic acid
SMILESO=C(O)C(CCN1CCCCC1)(OC1COCCO1)C(=O)O
InChIInChI=1S/C14H23NO7/c16-12(17)14(13(18)19,22-11-10-20-8-9-21-11)4-7-15-5-2-1-3-6-15/h11H,1-10H2,(H,16,17)(H,18,19)
InChIKeyWMDZNQOURPBZFX-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.16
Rot. Bonds7

About 2-(1,4-dioxan-2-yloxy)-2-(2-piperidin-1-ylethyl)propanedioic acid

2-(1,4-dioxan-2-yloxy)-2-(2-piperidin-1-ylethyl)propanedioic acid (PubChem CID 19075833) has the molecular formula C14H23NO7 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-yloxy)-2-(2-piperidin-1-ylethyl)propanedioic acid.

Molecular Properties

Compound Name2-(1,4-dioxan-2-yloxy)-2-(2-piperidin-1-ylethyl)propanedioic acid
PubChem CID19075833
Molecular FormulaC14H23NO7
Molecular Weight317.34 g/mol
Exact Mass317.15
IUPAC Name2-(1,4-dioxan-2-yloxy)-2-(2-piperidin-1-ylethyl)propanedioic acid
SMILESO=C(O)C(CCN1CCCCC1)(OC1COCCO1)C(=O)O
InChIInChI=1S/C14H23NO7/c16-12(17)14(13(18)19,22-11-10-20-8-9-21-11)4-7-15-5-2-1-3-6-15/h11H,1-10H2,(H,16,17)(H,18,19)
InChIKeyWMDZNQOURPBZFX-UHFFFAOYSA-N
XLogP0.16
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(1,4-dioxan-2-yl) propanedioate
CID 66931654
bis(1,4-dioxan-2-yl) butanedioate
CID 174800300
1-[5-(1,3-dioxolan-2-yl)pentyl]piperidine
CID 141349469
1,4-dioxan-2-yl 2-chloroacetate
CID 59637958
2,2-dimethyl-6-piperidin-1-ylhexanoic acid
CID 106713861
[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 138807507
CID 101026832
CID 101026832
1-[2-(1,4-dioxan-2-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
CID 138808675
N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-3-piperidin-1-ylpropanamide
CID 91766954
2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 134708886
dilithium;2-hydroxy-2-(2-piperidin-1-ylethyl)propanedioate
CID 67645808
N-(1,4-dioxan-2-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 61494260

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-yloxy)-2-(2-piperidin-1-ylethyl)propanedioic acid?
The IUPAC name of 2-(1,4-dioxan-2-yloxy)-2-(2-piperidin-1-ylethyl)propanedioic acid (CID 19075833) is 2-(1,4-dioxan-2-yloxy)-2-(2-piperidin-1-ylethyl)propanedioic acid.
What is the SMILES notation for 2-(1,4-dioxan-2-yloxy)-2-(2-piperidin-1-ylethyl)propanedioic acid?
The canonical SMILES for 2-(1,4-dioxan-2-yloxy)-2-(2-piperidin-1-ylethyl)propanedioic acid is O=C(O)C(CCN1CCCCC1)(OC1COCCO1)C(=O)O.
What is the InChIKey of 2-(1,4-dioxan-2-yloxy)-2-(2-piperidin-1-ylethyl)propanedioic acid?
The InChIKey is WMDZNQOURPBZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO7/c16-12(17)14(13(18)19,22-11-10-20-8-9-21-11)4-7-15-5-2-1-3-6-15/h11H,1-10H2,(H,16,17)(H,18,19).
What are the key properties of 2-(1,4-dioxan-2-yloxy)-2-(2-piperidin-1-ylethyl)propanedioic acid?
2-(1,4-dioxan-2-yloxy)-2-(2-piperidin-1-ylethyl)propanedioic acid has a molecular weight of 317.34 g/mol, XLogP of 0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-yloxy)-2-(2-piperidin-1-ylethyl)propanedioic acid is sourced from PubChem (CID 19075833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).