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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Related Compounds

2-methyl-1-(4-methylpiperidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 79363721
2-methyl-1-(3-methylpyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 79383271
2-methyl-1-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-3-carboxylic acid
CID 79377877
(2R,3S)-2-methylpyrrolidine-1,3-dicarboxylic acid
CID 137367540
1-[4-(2-amino-2-oxoethyl)piperidine-1-carbonyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79377376
2-methyl-1-(2-methylmorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 79383557
1-(3,3-dimethylpiperidine-1-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79382487
2-methyl-1-prop-2-enoylpyrrolidine-3-carboxylic acid
CID 79364112
(2S)-1-(thiomorpholine-4-carbonyl)piperidine-2-carboxylic acid
CID 68756695
1-(3-methoxy-4-methylpiperidine-1-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 102962516
2-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 79383287
2-methyl-1-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 102891043

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).