2-ethyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid

C14H23NO3S — CID 83145192

IUPAC2-ethyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)CC1CCSCC1
InChIInChI=1S/C14H23NO3S/c1-2-14(13(17)18)6-3-7-15(14)12(16)10-11-4-8-19-9-5-11/h11H,2-10H2,1H3,(H,17,18)
InChIKeyQYUMXJSDIPRNMR-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.38
Rot. Bonds4

About 2-ethyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid

2-ethyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 83145192) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-ethyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID83145192
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name2-ethyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)CC1CCSCC1
InChIInChI=1S/C14H23NO3S/c1-2-14(13(17)18)6-3-7-15(14)12(16)10-11-4-8-19-9-5-11/h11H,2-10H2,1H3,(H,17,18)
InChIKeyQYUMXJSDIPRNMR-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid (CID 83145192) is 2-ethyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)CC1CCSCC1.
What is the InChIKey of 2-ethyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QYUMXJSDIPRNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-2-14(13(17)18)6-3-7-15(14)12(16)10-11-4-8-19-9-5-11/h11H,2-10H2,1H3,(H,17,18).
What are the key properties of 2-ethyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 285.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83145192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).