1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid

C12H20N2O3S — CID 43297006

IUPAC1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid
SMILESCN(C(=O)N1CCC(C(=O)O)CC1)C1CCSC1
InChIInChI=1S/C12H20N2O3S/c1-13(10-4-7-18-8-10)12(17)14-5-2-9(3-6-14)11(15)16/h9-10H,2-8H2,1H3,(H,15,16)
InChIKeyCXGGYXKDNOFFEO-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.34
Rot. Bonds2

About 1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid

1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 43297006) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID43297006
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid
SMILESCN(C(=O)N1CCC(C(=O)O)CC1)C1CCSC1
InChIInChI=1S/C12H20N2O3S/c1-13(10-4-7-18-8-10)12(17)14-5-2-9(3-6-14)11(15)16/h9-10H,2-8H2,1H3,(H,15,16)
InChIKeyCXGGYXKDNOFFEO-UHFFFAOYSA-N
XLogP1.34
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid (CID 43297006) is 1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid is CN(C(=O)N1CCC(C(=O)O)CC1)C1CCSC1.
What is the InChIKey of 1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is CXGGYXKDNOFFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-13(10-4-7-18-8-10)12(17)14-5-2-9(3-6-14)11(15)16/h9-10H,2-8H2,1H3,(H,15,16).
What are the key properties of 1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid?
1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 43297006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).