2-methyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid

C11H18N2O3S — CID 79383102

IUPAC2-methyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)N1CCSCC1
InChIInChI=1S/C11H18N2O3S/c1-8-9(10(14)15)2-3-13(8)11(16)12-4-6-17-7-5-12/h8-9H,2-7H2,1H3,(H,14,15)
InChIKeyQXPIESVIDYEVPZ-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.95
Rot. Bonds1

About 2-methyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid

2-methyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 79383102) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-methyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID79383102
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2-methyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)N1CCSCC1
InChIInChI=1S/C11H18N2O3S/c1-8-9(10(14)15)2-3-13(8)11(16)12-4-6-17-7-5-12/h8-9H,2-7H2,1H3,(H,14,15)
InChIKeyQXPIESVIDYEVPZ-UHFFFAOYSA-N
XLogP0.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 79383102) is 2-methyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)N1CCSCC1.
What is the InChIKey of 2-methyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QXPIESVIDYEVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-8-9(10(14)15)2-3-13(8)11(16)12-4-6-17-7-5-12/h8-9H,2-7H2,1H3,(H,14,15).
What are the key properties of 2-methyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid?
2-methyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 258.34 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79383102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).