2-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid

C12H20N2O3S — CID 83070679

IUPAC2-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)N1CCSCC1
InChIInChI=1S/C12H20N2O3S/c1-2-12(10(15)16)4-3-5-14(12)11(17)13-6-8-18-9-7-13/h2-9H2,1H3,(H,15,16)
InChIKeyDZGKAEJPJPCVSD-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.48
Rot. Bonds2

About 2-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid

2-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 83070679) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID83070679
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)N1CCSCC1
InChIInChI=1S/C12H20N2O3S/c1-2-12(10(15)16)4-3-5-14(12)11(17)13-6-8-18-9-7-13/h2-9H2,1H3,(H,15,16)
InChIKeyDZGKAEJPJPCVSD-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 83070679) is 2-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)N1CCSCC1.
What is the InChIKey of 2-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is DZGKAEJPJPCVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-2-12(10(15)16)4-3-5-14(12)11(17)13-6-8-18-9-7-13/h2-9H2,1H3,(H,15,16).
What are the key properties of 2-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid?
2-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83070679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).