(2R)-1-(thiane-2-carbonyl)piperidine-2-carboxylic acid

C12H19NO3S — CID 80594026

IUPAC(2R)-1-(thiane-2-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCCN1C(=O)C1CCCCS1
InChIInChI=1S/C12H19NO3S/c14-11(10-6-2-4-8-17-10)13-7-3-1-5-9(13)12(15)16/h9-10H,1-8H2,(H,15,16)/t9-,10?/m1/s1
InChIKeyZYKQLNBQGHTDRL-YHMJZVADSA-N
MW257.35 g/mol
LogP1.74
Rot. Bonds2

About (2R)-1-(thiane-2-carbonyl)piperidine-2-carboxylic acid

(2R)-1-(thiane-2-carbonyl)piperidine-2-carboxylic acid (PubChem CID 80594026) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is (2R)-1-(thiane-2-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(thiane-2-carbonyl)piperidine-2-carboxylic acid
PubChem CID80594026
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name(2R)-1-(thiane-2-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCCN1C(=O)C1CCCCS1
InChIInChI=1S/C12H19NO3S/c14-11(10-6-2-4-8-17-10)13-7-3-1-5-9(13)12(15)16/h9-10H,1-8H2,(H,15,16)/t9-,10?/m1/s1
InChIKeyZYKQLNBQGHTDRL-YHMJZVADSA-N
XLogP1.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 80594021
1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 80594408
N'-hydroxy-1-(thiolane-2-carbonyl)piperidine-2-carboximidamide
CID 77041398
(2S)-4-hydroxy-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 80593854
(2R)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 28820041
1-(cyclohexanecarbonyl)azocane-2-carboxylic acid
CID 114239738
(2S)-1-(cyclohexanecarbonyl)piperidine-2-carboxylic acid
CID 42083438
1-(cycloheptanecarbonyl)azepane-2-carboxylic acid
CID 64560695
1-(cyclohexanecarbonyl)azepane-2-carboxylic acid
CID 64559163
[2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone
CID 80658961
piperidin-1-yl(thian-2-yl)methanone
CID 80596392
[2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
CID 80595569

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(thiane-2-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(thiane-2-carbonyl)piperidine-2-carboxylic acid (CID 80594026) is (2R)-1-(thiane-2-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(thiane-2-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(thiane-2-carbonyl)piperidine-2-carboxylic acid is O=C(O)[C@H]1CCCCN1C(=O)C1CCCCS1.
What is the InChIKey of (2R)-1-(thiane-2-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is ZYKQLNBQGHTDRL-YHMJZVADSA-N. The full InChI is InChI=1S/C12H19NO3S/c14-11(10-6-2-4-8-17-10)13-7-3-1-5-9(13)12(15)16/h9-10H,1-8H2,(H,15,16)/t9-,10?/m1/s1.
What are the key properties of (2R)-1-(thiane-2-carbonyl)piperidine-2-carboxylic acid?
(2R)-1-(thiane-2-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 257.35 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(thiane-2-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 80594026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).