3-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid

C12H20N2O3S — CID 63146066

IUPAC3-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)N2CCSCC2)C1
InChIInChI=1S/C12H20N2O3S/c1-2-12(10(15)16)3-4-14(9-12)11(17)13-5-7-18-8-6-13/h2-9H2,1H3,(H,15,16)
InChIKeyMJWSALHBXXCZGP-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.34
Rot. Bonds2

About 3-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid

3-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63146066) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID63146066
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name3-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)N2CCSCC2)C1
InChIInChI=1S/C12H20N2O3S/c1-2-12(10(15)16)3-4-14(9-12)11(17)13-5-7-18-8-6-13/h2-9H2,1H3,(H,15,16)
InChIKeyMJWSALHBXXCZGP-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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Related Compounds

3-ethyl-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-3-carboxylic acid
CID 63149236
1-(3,5-dioxopiperazine-1-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 66063186
3-ethyl-1-propanoylpyrrolidine-3-carboxylic acid
CID 63146724
3-ethyl-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 63138089
4-ethyl-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
CID 63126334
3-ethyl-1-(methylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145543
3-ethyl-1-(2-methylmorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63145950
3-ethyl-1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 114411809
1-(2,2-difluoroacetyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 103513279
1-(4-ethylpiperazine-1-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145616
1-(1,4-diazepane-1-carbonyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136520
3-ethyl-1-[2-(hydroxymethyl)morpholine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 81204424

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 63146066) is 3-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)N2CCSCC2)C1.
What is the InChIKey of 3-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MJWSALHBXXCZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-2-12(10(15)16)3-4-14(9-12)11(17)13-5-7-18-8-6-13/h2-9H2,1H3,(H,15,16).
What are the key properties of 3-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-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 3-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).