(2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid

C12H20N2O5S2 — CID 66377773

IUPAC(2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCS(=O)(=O)C1CSCCN1C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C12H20N2O5S2/c1-2-21(18,19)10-8-20-7-6-14(10)12(17)13-5-3-4-9(13)11(15)16/h9-10H,2-8H2,1H3,(H,15,16)/t9-,10?/m1/s1
InChIKeyYKIQENWAILTZRU-YHMJZVADSA-N
MW336.44 g/mol
LogP0.47
Rot. Bonds3

About (2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid

(2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 66377773) has the molecular formula C12H20N2O5S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID66377773
Molecular FormulaC12H20N2O5S2
Molecular Weight336.44 g/mol
Exact Mass336.08
IUPAC Name(2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCS(=O)(=O)C1CSCCN1C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C12H20N2O5S2/c1-2-21(18,19)10-8-20-7-6-14(10)12(17)13-5-3-4-9(13)11(15)16/h9-10H,2-8H2,1H3,(H,15,16)/t9-,10?/m1/s1
InChIKeyYKIQENWAILTZRU-YHMJZVADSA-N
XLogP0.47
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 116656575
4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid
CID 82902421
2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid
CID 66377123
4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77135692
(3-ethylsulfonylthiomorpholin-4-yl)-[(2R)-pyrrolidin-2-yl]methanone
CID 104901244
4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
CID 77135722
4-(2-ethylazepane-1-carbonyl)thiomorpholine-3-carboxylic acid
CID 104691036
4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid
CID 82904633
1-(3-ethylsulfonylthiomorpholin-4-yl)-3-(propan-2-ylamino)propan-1-one
CID 66378127
5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid
CID 66377198
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66377754
2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid
CID 66375645

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 66377773) is (2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid is CCS(=O)(=O)C1CSCCN1C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YKIQENWAILTZRU-YHMJZVADSA-N. The full InChI is InChI=1S/C12H20N2O5S2/c1-2-21(18,19)10-8-20-7-6-14(10)12(17)13-5-3-4-9(13)11(15)16/h9-10H,2-8H2,1H3,(H,15,16)/t9-,10?/m1/s1.
What are the key properties of (2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid?
(2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 336.44 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66377773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).