N-[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide

C11H20N2O3S — CID 107769970

IUPACN-[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
SMILESCC(=O)NC(CS)C(=O)N1CCC(C)C1CO
InChIInChI=1S/C11H20N2O3S/c1-7-3-4-13(10(7)5-14)11(16)9(6-17)12-8(2)15/h7,9-10,14,17H,3-6H2,1-2H3,(H,12,15)
InChIKeyLMECRHXTVUEPMR-UHFFFAOYSA-N
MW260.36 g/mol
LogP-0.35
Rot. Bonds4

About N-[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide

N-[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide (PubChem CID 107769970) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is N-[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
PubChem CID107769970
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC NameN-[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
SMILESCC(=O)NC(CS)C(=O)N1CCC(C)C1CO
InChIInChI=1S/C11H20N2O3S/c1-7-3-4-13(10(7)5-14)11(16)9(6-17)12-8(2)15/h7,9-10,14,17H,3-6H2,1-2H3,(H,12,15)
InChIKeyLMECRHXTVUEPMR-UHFFFAOYSA-N
XLogP-0.35
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The IUPAC name of N-[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide (CID 107769970) is N-[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide.
What is the SMILES notation for N-[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The canonical SMILES for N-[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide is CC(=O)NC(CS)C(=O)N1CCC(C)C1CO.
What is the InChIKey of N-[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The InChIKey is LMECRHXTVUEPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-7-3-4-13(10(7)5-14)11(16)9(6-17)12-8(2)15/h7,9-10,14,17H,3-6H2,1-2H3,(H,12,15).
What are the key properties of N-[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide?
N-[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide has a molecular weight of 260.36 g/mol, XLogP of -0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide is sourced from PubChem (CID 107769970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).