(3S)-1-(oxane-3-carbonyl)piperidine-3-carboxylic acid

C12H19NO4 — CID 81125597

IUPAC(3S)-1-(oxane-3-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)C2CCCOC2)C1
InChIInChI=1S/C12H19NO4/c14-11(10-4-2-6-17-8-10)13-5-1-3-9(7-13)12(15)16/h9-10H,1-8H2,(H,15,16)/t9-,10?/m0/s1
InChIKeyJFDNERCLMSZKIX-RGURZIINSA-N
MW241.29 g/mol
LogP0.74
Rot. Bonds2

About (3S)-1-(oxane-3-carbonyl)piperidine-3-carboxylic acid

(3S)-1-(oxane-3-carbonyl)piperidine-3-carboxylic acid (PubChem CID 81125597) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (3S)-1-(oxane-3-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(oxane-3-carbonyl)piperidine-3-carboxylic acid
PubChem CID81125597
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(3S)-1-(oxane-3-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)C2CCCOC2)C1
InChIInChI=1S/C12H19NO4/c14-11(10-4-2-6-17-8-10)13-5-1-3-9(7-13)12(15)16/h9-10H,1-8H2,(H,15,16)/t9-,10?/m0/s1
InChIKeyJFDNERCLMSZKIX-RGURZIINSA-N
XLogP0.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(oxolane-3-carbonyl)piperidine-3-carboxylic acid
CID 81118874
(3R)-1-[(3R)-oxolane-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 94917604
2-[1-(oxane-3-carbonyl)piperidin-3-yl]acetic acid
CID 62759578
(3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid
CID 81125447
[3-(aminomethyl)piperidin-1-yl]-(oxan-3-yl)methanone
CID 62759775
[3-(aminomethyl)piperidin-1-yl]-(oxan-3-yl)methanone;hydrochloride
CID 119464992
(3R)-1-(oxan-3-ylcarbamoyl)piperidine-3-carboxylic acid
CID 81120821
(3S)-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylic acid
CID 42257273
(3R)-oxane-3-carboxylic acid
CID 42554318
(3R)-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid
CID 100629246
1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136251
(3S)-1-(4-aminooxolane-3-carbonyl)piperidine-3-carboxylic acid
CID 81126290

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(oxane-3-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(oxane-3-carbonyl)piperidine-3-carboxylic acid (CID 81125597) is (3S)-1-(oxane-3-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(oxane-3-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(oxane-3-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)C2CCCOC2)C1.
What is the InChIKey of (3S)-1-(oxane-3-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is JFDNERCLMSZKIX-RGURZIINSA-N. The full InChI is InChI=1S/C12H19NO4/c14-11(10-4-2-6-17-8-10)13-5-1-3-9(7-13)12(15)16/h9-10H,1-8H2,(H,15,16)/t9-,10?/m0/s1.
What are the key properties of (3S)-1-(oxane-3-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(oxane-3-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(oxane-3-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 81125597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).