(2S,4S)-1-(2-ethylthiomorpholine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

C12H20N2O4S — CID 104874710

IUPAC(2S,4S)-1-(2-ethylthiomorpholine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCC1CN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)CCS1
InChIInChI=1S/C12H20N2O4S/c1-2-9-7-13(3-4-19-9)12(18)14-6-8(15)5-10(14)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)/t8-,9?,10-/m0/s1
InChIKeyWBJJCJNETBOKOO-SMILAEQMSA-N
MW288.37 g/mol
LogP0.45
Rot. Bonds2

About (2S,4S)-1-(2-ethylthiomorpholine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(2-ethylthiomorpholine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 104874710) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is (2S,4S)-1-(2-ethylthiomorpholine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(2-ethylthiomorpholine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID104874710
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name(2S,4S)-1-(2-ethylthiomorpholine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCC1CN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)CCS1
InChIInChI=1S/C12H20N2O4S/c1-2-9-7-13(3-4-19-9)12(18)14-6-8(15)5-10(14)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)/t8-,9?,10-/m0/s1
InChIKeyWBJJCJNETBOKOO-SMILAEQMSA-N
XLogP0.45
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-(4-ethyl-3-methylpiperazine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713072
(2S)-1-(2-ethylmorpholine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61200786
(2S,4R)-1-(4-ethylpiperazine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843711
4-hydroxy-1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61423278
(2R,4R)-4-hydroxy-1-(4-propylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 78999372
1-(4,4-diethylpiperidine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63161889
(2S,4S)-1-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107457380
(2S,4R)-4-hydroxy-1-(3-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 55260359
(2S,4R)-4-hydroxy-1-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 103500463
(2S,4S)-4-hydroxy-1-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 64714272
1-(2-ethylthiomorpholin-4-yl)ethanone
CID 115661648
(2S,4R)-1-(3,4-dimethylpiperazine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843405

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2-ethylthiomorpholine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(2-ethylthiomorpholine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 104874710) is (2S,4S)-1-(2-ethylthiomorpholine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(2-ethylthiomorpholine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(2-ethylthiomorpholine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is CCC1CN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)CCS1.
What is the InChIKey of (2S,4S)-1-(2-ethylthiomorpholine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is WBJJCJNETBOKOO-SMILAEQMSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-2-9-7-13(3-4-19-9)12(18)14-6-8(15)5-10(14)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)/t8-,9?,10-/m0/s1.
What are the key properties of (2S,4S)-1-(2-ethylthiomorpholine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(2-ethylthiomorpholine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2-ethylthiomorpholine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104874710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).