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

C12H19NO3S — CID 81452843

IUPAC(2R)-1-(2-methylthiolane-2-carbonyl)piperidine-2-carboxylic acid
SMILESCC1(C(=O)N2CCCC[C@@H]2C(=O)O)CCCS1
InChIInChI=1S/C12H19NO3S/c1-12(6-4-8-17-12)11(16)13-7-3-2-5-9(13)10(14)15/h9H,2-8H2,1H3,(H,14,15)/t9-,12?/m1/s1
InChIKeyIZBYDSPXQXCQFD-PKEIRNPWSA-N
MW257.35 g/mol
LogP1.74
Rot. Bonds2

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

(2R)-1-(2-methylthiolane-2-carbonyl)piperidine-2-carboxylic acid (PubChem CID 81452843) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is (2R)-1-(2-methylthiolane-2-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(2-methylthiolane-2-carbonyl)piperidine-2-carboxylic acid
PubChem CID81452843
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name(2R)-1-(2-methylthiolane-2-carbonyl)piperidine-2-carboxylic acid
SMILESCC1(C(=O)N2CCCC[C@@H]2C(=O)O)CCCS1
InChIInChI=1S/C12H19NO3S/c1-12(6-4-8-17-12)11(16)13-7-3-2-5-9(13)10(14)15/h9H,2-8H2,1H3,(H,14,15)/t9-,12?/m1/s1
InChIKeyIZBYDSPXQXCQFD-PKEIRNPWSA-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

4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 82901567
1-(4-methylpiperidine-4-carbonyl)azepane-2-carboxylic acid
CID 64564458
(2R)-1-(3-methylpiperidine-3-carbonyl)piperidine-2-carboxylic acid
CID 79034861
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-methylthiolan-2-yl)methanone
CID 81452756
1-(3-methylpyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 63141329
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methylthiolan-2-yl)methanone
CID 81002095
cyclopropyl-(2-methylthiolan-2-yl)methanone
CID 81451765
1-acetylpiperidine-2-carboxylic acid;ethane
CID 144674830
cyclobutyl-(2-methylthiolan-2-yl)methanone
CID 81452516
1-(2-ethylpyrrolidine-2-carbonyl)piperidine-2-carboxylic acid
CID 83071672
1-(4-ethylpiperidine-4-carbonyl)azepane-2-carboxylic acid
CID 64562121
(2R)-1-[2-(1-aminocyclobutyl)acetyl]piperidine-2-carboxylic acid
CID 79854851

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-methylthiolane-2-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(2-methylthiolane-2-carbonyl)piperidine-2-carboxylic acid (CID 81452843) is (2R)-1-(2-methylthiolane-2-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(2-methylthiolane-2-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(2-methylthiolane-2-carbonyl)piperidine-2-carboxylic acid is CC1(C(=O)N2CCCC[C@@H]2C(=O)O)CCCS1.
What is the InChIKey of (2R)-1-(2-methylthiolane-2-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is IZBYDSPXQXCQFD-PKEIRNPWSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-12(6-4-8-17-12)11(16)13-7-3-2-5-9(13)10(14)15/h9H,2-8H2,1H3,(H,14,15)/t9-,12?/m1/s1.
What are the key properties of (2R)-1-(2-methylthiolane-2-carbonyl)piperidine-2-carboxylic acid?
(2R)-1-(2-methylthiolane-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-(2-methylthiolane-2-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 81452843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).