3-propan-2-yl-1-(thian-4-yl)pyrrolidine-3-carboxylic acid

C13H23NO2S — CID 106984771

IUPAC3-propan-2-yl-1-(thian-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C2CCSCC2)C1
InChIInChI=1S/C13H23NO2S/c1-10(2)13(12(15)16)5-6-14(9-13)11-3-7-17-8-4-11/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyWRZLABDUWRETIW-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.31
Rot. Bonds3

About 3-propan-2-yl-1-(thian-4-yl)pyrrolidine-3-carboxylic acid

3-propan-2-yl-1-(thian-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 106984771) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 3-propan-2-yl-1-(thian-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-propan-2-yl-1-(thian-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID106984771
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name3-propan-2-yl-1-(thian-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C2CCSCC2)C1
InChIInChI=1S/C13H23NO2S/c1-10(2)13(12(15)16)5-6-14(9-13)11-3-7-17-8-4-11/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyWRZLABDUWRETIW-UHFFFAOYSA-N
XLogP2.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-(thian-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-propan-2-yl-1-(thian-4-yl)pyrrolidine-3-carboxylic acid (CID 106984771) is 3-propan-2-yl-1-(thian-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-propan-2-yl-1-(thian-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-propan-2-yl-1-(thian-4-yl)pyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(C2CCSCC2)C1.
What is the InChIKey of 3-propan-2-yl-1-(thian-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is WRZLABDUWRETIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-10(2)13(12(15)16)5-6-14(9-13)11-3-7-17-8-4-11/h10-11H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 3-propan-2-yl-1-(thian-4-yl)pyrrolidine-3-carboxylic acid?
3-propan-2-yl-1-(thian-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 257.40 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-(thian-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).