3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide

C15H22N2O2S — CID 111543866

IUPAC3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)CCN1CCC(CO)C1
InChIInChI=1S/C15H22N2O2S/c1-20-14-5-3-2-4-13(14)16-15(19)7-9-17-8-6-12(10-17)11-18/h2-5,12,18H,6-11H2,1H3,(H,16,19)
InChIKeyMYMAQKRLBLMKFT-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.05
Rot. Bonds6

About 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide

3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide (PubChem CID 111543866) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
PubChem CID111543866
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)CCN1CCC(CO)C1
InChIInChI=1S/C15H22N2O2S/c1-20-14-5-3-2-4-13(14)16-15(19)7-9-17-8-6-12(10-17)11-18/h2-5,12,18H,6-11H2,1H3,(H,16,19)
InChIKeyMYMAQKRLBLMKFT-UHFFFAOYSA-N
XLogP2.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]propanamide
CID 43590088
N-(2-fluorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propanamide
CID 63264342
N-(4-amino-2-methylphenyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 115964918
N-(2,6-dichlorophenyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 62372087
N-(2-aminophenyl)-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propanamide
CID 114797111
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 111543814
N-(4-amino-2-methoxyphenyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 115964875
ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 24588656
N-(3-aminophenyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 112624398
N,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide
CID 55682674
3-cyclopentyl-N-(2-methylsulfanylphenyl)propanamide
CID 112789217
N-(2-cyanophenyl)-3-[3-(methoxymethyl)pyrrolidin-1-yl]propanamide
CID 64598916

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
The IUPAC name of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide (CID 111543866) is 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
The canonical SMILES for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide is CSc1ccccc1NC(=O)CCN1CCC(CO)C1.
What is the InChIKey of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
The InChIKey is MYMAQKRLBLMKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-20-14-5-3-2-4-13(14)16-15(19)7-9-17-8-6-12(10-17)11-18/h2-5,12,18H,6-11H2,1H3,(H,16,19).
What are the key properties of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide has a molecular weight of 294.42 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 111543866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).