4-(3-ethylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid

C12H20N2O3S — CID 82904914

IUPAC4-(3-ethylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCCC1(C(=O)N2CCSCC2C(=O)O)CCNC1
InChIInChI=1S/C12H20N2O3S/c1-2-12(3-4-13-8-12)11(17)14-5-6-18-7-9(14)10(15)16/h9,13H,2-8H2,1H3,(H,15,16)
InChIKeyFLAICLSEPDAKHX-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.40
Rot. Bonds3

About 4-(3-ethylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid

4-(3-ethylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 82904914) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-(3-ethylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid
PubChem CID82904914
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name4-(3-ethylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCCC1(C(=O)N2CCSCC2C(=O)O)CCNC1
InChIInChI=1S/C12H20N2O3S/c1-2-12(3-4-13-8-12)11(17)14-5-6-18-7-9(14)10(15)16/h9,13H,2-8H2,1H3,(H,15,16)
InChIKeyFLAICLSEPDAKHX-UHFFFAOYSA-N
XLogP0.40
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 ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethylpiperidine-4-carbonyl)thiomorpholine-3-carboxylic acid
CID 82904016
4-(3-propylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid
CID 82904432
(2S)-1-(3-ethylpyrrolidine-3-carbonyl)piperidine-2-carboxylic acid
CID 66264088
(2R)-1-(4-ethylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 78925392
(4R)-3-(3-propylpiperidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63132013
1-(4-ethylpiperidine-4-carbonyl)azepane-2-carboxylic acid
CID 64562121
2-[1-(3-ethylpyrrolidine-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 55164770
(3-ethylpyrrolidin-3-yl)-(3-methylmorpholin-4-yl)methanone
CID 63138588
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(3-ethylpyrrolidin-3-yl)methanone
CID 65320934
2-[4-(3-propylpiperidine-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444964
4-[2-(azetidin-3-yl)acetyl]thiomorpholine-3-carboxylic acid
CID 82904022
4-(1-aminocyclobutanecarbonyl)thiomorpholine-3-carboxylic acid
CID 82904599

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(3-ethylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid (CID 82904914) is 4-(3-ethylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(3-ethylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(3-ethylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid is CCC1(C(=O)N2CCSCC2C(=O)O)CCNC1.
What is the InChIKey of 4-(3-ethylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is FLAICLSEPDAKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-2-12(3-4-13-8-12)11(17)14-5-6-18-7-9(14)10(15)16/h9,13H,2-8H2,1H3,(H,15,16).
What are the key properties of 4-(3-ethylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid?
4-(3-ethylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).