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

C12H20N2O2 — CID 606285

IUPACN-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide
SMILESCOC1CCN(CC#CCN(C)C(C)=O)C1
InChIInChI=1S/C12H20N2O2/c1-11(15)13(2)7-4-5-8-14-9-6-12(10-14)16-3/h12H,6-10H2,1-3H3
InChIKeyJSHPHSUNFWWJQP-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.19
Rot. Bonds3

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

N-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide (PubChem CID 606285) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is N-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide
PubChem CID606285
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC NameN-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide
SMILESCOC1CCN(CC#CCN(C)C(C)=O)C1
InChIInChI=1S/C12H20N2O2/c1-11(15)13(2)7-4-5-8-14-9-6-12(10-14)16-3/h12H,6-10H2,1-3H3
InChIKeyJSHPHSUNFWWJQP-UHFFFAOYSA-N
XLogP0.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acetamide, N-methyl-N-[4-(3-hydroxypyrrolidinyl)-2-butynyl]-
CID 536669
1-(3-Methoxypyrrolidin-1-yl)prop-2-yn-1-one
CID 132343803
1-[(4R)-3-fluoro-4-methoxypyrrolidin-1-yl]propan-1-one
CID 89231844
1-[(4R)-3-fluoro-4-methoxypyrrolidin-1-yl]ethanone
CID 143542188
1-(3-Fluoro-4-methoxypyrrolidin-1-yl)ethanone
CID 143657704
(Racemic)-N-[4-[3-(Acetyloxy)-1-pyrrolidinyl]-2-butynyl]-N-methyl acetamide
CID 15086787
(Racemic)-1-[4-(3-Methoxy-1-pyrrolidinyl)-2-butynyl]-2-pyrrolidinone
CID 15086789
(3S)-1-[4-(dimethylamino)but-2-ynyl]-3-methoxypyrrolidin-2-one
CID 15086798
(3R)-1-[4-(dimethylamino)but-2-ynyl]-3-methoxypyrrolidin-2-one
CID 15086799
1-[3-(3-Methoxypropoxy)pyrrolidin-1-yl]ethanone
CID 19039509
1-(3-Methoxypyrrolidin-1-yl)ethanone
CID 19039602
1-(3-Methoxypyrrolidin-1-yl)butan-1-one
CID 19039686

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide?
The IUPAC name of N-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide (CID 606285) is N-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide.
What is the SMILES notation for N-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide?
The canonical SMILES for N-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide is COC1CCN(CC#CCN(C)C(C)=O)C1.
What is the InChIKey of N-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide?
The InChIKey is JSHPHSUNFWWJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-11(15)13(2)7-4-5-8-14-9-6-12(10-14)16-3/h12H,6-10H2,1-3H3.
What are the key properties of N-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide?
N-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide has a molecular weight of 224.30 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]-N-methylacetamide is sourced from PubChem (CID 606285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).