(3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid

C11H17NO5 — CID 81125447

IUPAC(3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)C2COCCO2)C1
InChIInChI=1S/C11H17NO5/c13-10(9-7-16-4-5-17-9)12-3-1-2-8(6-12)11(14)15/h8-9H,1-7H2,(H,14,15)/t8-,9?/m0/s1
InChIKeyAKJCVXVCBWFCHQ-IENPIDJESA-N
MW243.26 g/mol
LogP-0.28
Rot. Bonds2

About (3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid

(3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid (PubChem CID 81125447) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is (3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid
PubChem CID81125447
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name(3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)C2COCCO2)C1
InChIInChI=1S/C11H17NO5/c13-10(9-7-16-4-5-17-9)12-3-1-2-8(6-12)11(14)15/h8-9H,1-7H2,(H,14,15)/t8-,9?/m0/s1
InChIKeyAKJCVXVCBWFCHQ-IENPIDJESA-N
XLogP-0.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031794
(3S)-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylic acid
CID 42257273
(3R)-1-(oxolane-3-carbonyl)piperidine-3-carboxylic acid
CID 81118874
(3S)-1-(oxane-3-carbonyl)piperidine-3-carboxylic acid
CID 81125597
[3-(chloromethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone
CID 63393242
(3S)-1-[(2S,5R)-5-methyloxolane-2-carbonyl]piperidine-3-carboxylic acid
CID 124593337
(3S)-1-(4-aminooxolane-3-carbonyl)piperidine-3-carboxylic acid
CID 81126290
N-[[1-(1,4-dioxane-2-carbonyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide
CID 102557033
(3R)-1-[(3R)-oxolane-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 94917604
[(2R)-1,4-dioxan-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768695
[3-(2-aminoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone
CID 114802188
1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136251

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid (CID 81125447) is (3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)C2COCCO2)C1.
What is the InChIKey of (3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is AKJCVXVCBWFCHQ-IENPIDJESA-N. The full InChI is InChI=1S/C11H17NO5/c13-10(9-7-16-4-5-17-9)12-3-1-2-8(6-12)11(14)15/h8-9H,1-7H2,(H,14,15)/t8-,9?/m0/s1.
What are the key properties of (3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 81125447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).