N-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide

C11H18N2O2 — CID 536669

IUPACN-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide
SMILESCC(=O)N(C)CC#CCN1CCC(O)C1
InChIInChI=1S/C11H18N2O2/c1-10(14)12(2)6-3-4-7-13-8-5-11(15)9-13/h11,15H,5-9H2,1-2H3
InChIKeyJNJULLPRDPZIGK-UHFFFAOYSA-N
MW210.28 g/mol
LogP-0.47
Rot. Bonds2

About N-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide

N-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide (PubChem CID 536669) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is N-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide
PubChem CID536669
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC NameN-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide
SMILESCC(=O)N(C)CC#CCN1CCC(O)C1
InChIInChI=1S/C11H18N2O2/c1-10(14)12(2)6-3-4-7-13-8-5-11(15)9-13/h11,15H,5-9H2,1-2H3
InChIKeyJNJULLPRDPZIGK-UHFFFAOYSA-N
XLogP-0.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide?
The IUPAC name of N-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide (CID 536669) is N-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide.
What is the SMILES notation for N-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide?
The canonical SMILES for N-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide is CC(=O)N(C)CC#CCN1CCC(O)C1.
What is the InChIKey of N-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide?
The InChIKey is JNJULLPRDPZIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-10(14)12(2)6-3-4-7-13-8-5-11(15)9-13/h11,15H,5-9H2,1-2H3.
What are the key properties of N-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide?
N-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide has a molecular weight of 210.28 g/mol, XLogP of -0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide is sourced from PubChem (CID 536669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).