2-methyl-1-(2-thiomorpholin-3-ylacetyl)pyrrolidine-2-carboxylic acid

C12H20N2O3S — CID 66421314

IUPAC2-methyl-1-(2-thiomorpholin-3-ylacetyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)CC1CSCCN1
InChIInChI=1S/C12H20N2O3S/c1-12(11(16)17)3-2-5-14(12)10(15)7-9-8-18-6-4-13-9/h9,13H,2-8H2,1H3,(H,16,17)
InChIKeyXCOKVJLBKQAQBX-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.55
Rot. Bonds3

About 2-methyl-1-(2-thiomorpholin-3-ylacetyl)pyrrolidine-2-carboxylic acid

2-methyl-1-(2-thiomorpholin-3-ylacetyl)pyrrolidine-2-carboxylic acid (PubChem CID 66421314) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-methyl-1-(2-thiomorpholin-3-ylacetyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(2-thiomorpholin-3-ylacetyl)pyrrolidine-2-carboxylic acid
PubChem CID66421314
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-methyl-1-(2-thiomorpholin-3-ylacetyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)CC1CSCCN1
InChIInChI=1S/C12H20N2O3S/c1-12(11(16)17)3-2-5-14(12)10(15)7-9-8-18-6-4-13-9/h9,13H,2-8H2,1H3,(H,16,17)
InChIKeyXCOKVJLBKQAQBX-UHFFFAOYSA-N
XLogP0.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid
CID 80520774
1-(azetidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 130547018
3-propyl-1-(2-thiomorpholin-3-ylacetyl)piperidine-3-carboxylic acid
CID 66421306
1-piperidin-1-yl-2-thiomorpholin-3-ylethanone
CID 66423001
1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119934846
1-(4-methylazepan-1-yl)-2-thiomorpholin-3-ylethanone
CID 66421900
1-(4-propylpiperidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 66420113
1-(2,2-dimethylmorpholin-4-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119937092
1-[(2-thiomorpholin-3-ylacetyl)amino]cycloheptane-1-carboxylic acid
CID 66422266
1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119941928
1-(2,3-dimethylpiperidin-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119938341
(4R)-3-(2-thiomorpholin-3-ylacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 66421279

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-thiomorpholin-3-ylacetyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-(2-thiomorpholin-3-ylacetyl)pyrrolidine-2-carboxylic acid (CID 66421314) is 2-methyl-1-(2-thiomorpholin-3-ylacetyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(2-thiomorpholin-3-ylacetyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-(2-thiomorpholin-3-ylacetyl)pyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1C(=O)CC1CSCCN1.
What is the InChIKey of 2-methyl-1-(2-thiomorpholin-3-ylacetyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XCOKVJLBKQAQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-12(11(16)17)3-2-5-14(12)10(15)7-9-8-18-6-4-13-9/h9,13H,2-8H2,1H3,(H,16,17).
What are the key properties of 2-methyl-1-(2-thiomorpholin-3-ylacetyl)pyrrolidine-2-carboxylic acid?
2-methyl-1-(2-thiomorpholin-3-ylacetyl)pyrrolidine-2-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-thiomorpholin-3-ylacetyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66421314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).