1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid

C11H17NO3S — CID 80594408

IUPAC1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)C1CCCCS1
InChIInChI=1S/C11H17NO3S/c13-10(9-5-1-2-7-16-9)12-6-3-4-8(12)11(14)15/h8-9H,1-7H2,(H,14,15)
InChIKeyLXLZWMNXJXCGFP-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.35
Rot. Bonds2

About 1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid

1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 80594408) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID80594408
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)C1CCCCS1
InChIInChI=1S/C11H17NO3S/c13-10(9-5-1-2-7-16-9)12-6-3-4-8(12)11(14)15/h8-9H,1-7H2,(H,14,15)
InChIKeyLXLZWMNXJXCGFP-UHFFFAOYSA-N
XLogP1.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.35
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
(2R)-1-(thiane-2-carbonyl)piperidine-2-carboxylic acid
CID 80594026
(2S)-4-hydroxy-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 80593854
[2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
CID 80595569
N'-hydroxy-1-(thiolane-2-carbonyl)piperidine-2-carboximidamide
CID 77041398
(2R)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 28820041
(2S)-1-(2,2-dimethylcyclopropanecarbonyl)pyrrolidine-2-carboxylic acid
CID 107000362
[2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone
CID 80658961
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

Frequently Asked Questions

What is the IUPAC name of 1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 80594408) is 1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)C1CCCCS1.
What is the InChIKey of 1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LXLZWMNXJXCGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c13-10(9-5-1-2-7-16-9)12-6-3-4-8(12)11(14)15/h8-9H,1-7H2,(H,14,15).
What are the key properties of 1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid?
1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 243.33 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 80594408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).