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

C13H22N2O3S — CID 82904432

IUPAC4-(3-propylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCCCC1(C(=O)N2CCSCC2C(=O)O)CCNC1
InChIInChI=1S/C13H22N2O3S/c1-2-3-13(4-5-14-9-13)12(18)15-6-7-19-8-10(15)11(16)17/h10,14H,2-9H2,1H3,(H,16,17)
InChIKeyLDXQWWXRQCVNLI-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.79
Rot. Bonds4

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

4-(3-propylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 82904432) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-(3-propylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-propylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid
PubChem CID82904432
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name4-(3-propylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCCCC1(C(=O)N2CCSCC2C(=O)O)CCNC1
InChIInChI=1S/C13H22N2O3S/c1-2-3-13(4-5-14-9-13)12(18)15-6-7-19-8-10(15)11(16)17/h10,14H,2-9H2,1H3,(H,16,17)
InChIKeyLDXQWWXRQCVNLI-UHFFFAOYSA-N
XLogP0.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-ethylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid
CID 82904914
4-(4-ethylpiperidine-4-carbonyl)thiomorpholine-3-carboxylic acid
CID 82904016
(4R)-3-(3-propylpiperidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63132013
2-[4-(3-propylpiperidine-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444964
(3-methylsulfonylthiomorpholin-4-yl)-(4-propylpiperidin-4-yl)methanone
CID 66382083
(2S)-1-(4-propylpiperidine-4-carbonyl)piperidine-2-carboxylic acid
CID 66264087
1-(3-propylpyrrolidine-3-carbonyl)piperidine-2-carboxamide
CID 63140050
1-(3-propylpyrrolidine-3-carbonyl)azetidine-3-carboxylic acid
CID 79308921
(2S)-1-(3-ethylpyrrolidine-3-carbonyl)piperidine-2-carboxylic acid
CID 66264088
piperazin-1-yl-(3-propylpyrrolidin-3-yl)methanone
CID 63139032
3-[1-(3-propylpyrrolidine-3-carbonyl)piperidin-2-yl]propanoic acid
CID 63142470
2-ethyl-3-(3-propylpiperidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63790950

Frequently Asked Questions

What is the IUPAC name of 4-(3-propylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(3-propylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid (CID 82904432) is 4-(3-propylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(3-propylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(3-propylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid is CCCC1(C(=O)N2CCSCC2C(=O)O)CCNC1.
What is the InChIKey of 4-(3-propylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is LDXQWWXRQCVNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-2-3-13(4-5-14-9-13)12(18)15-6-7-19-8-10(15)11(16)17/h10,14H,2-9H2,1H3,(H,16,17).
What are the key properties of 4-(3-propylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid?
4-(3-propylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 286.40 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propylpyrrolidine-3-carbonyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).