1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]non-8-en-2-yn-1-one

C15H23NO2 — CID 102020920

IUPAC1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]non-8-en-2-yn-1-one
SMILESC=CCCCCC#CC(=O)N1CCC[C@H]1COC
InChIInChI=1S/C15H23NO2/c1-3-4-5-6-7-8-11-15(17)16-12-9-10-14(16)13-18-2/h3,14H,1,4-7,9-10,12-13H2,2H3/t14-/m0/s1
InChIKeyRSWWIBVVHHGFHW-AWEZNQCLSA-N
MW249.35 g/mol
LogP2.37
Rot. Bonds6

About 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]non-8-en-2-yn-1-one

1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]non-8-en-2-yn-1-one (PubChem CID 102020920) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]non-8-en-2-yn-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]non-8-en-2-yn-1-one
PubChem CID102020920
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]non-8-en-2-yn-1-one
SMILESC=CCCCCC#CC(=O)N1CCC[C@H]1COC
InChIInChI=1S/C15H23NO2/c1-3-4-5-6-7-8-11-15(17)16-12-9-10-14(16)13-18-2/h3,14H,1,4-7,9-10,12-13H2,2H3/t14-/m0/s1
InChIKeyRSWWIBVVHHGFHW-AWEZNQCLSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]non-8-en-2-yn-1-one?
The IUPAC name of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]non-8-en-2-yn-1-one (CID 102020920) is 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]non-8-en-2-yn-1-one.
What is the SMILES notation for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]non-8-en-2-yn-1-one?
The canonical SMILES for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]non-8-en-2-yn-1-one is C=CCCCCC#CC(=O)N1CCC[C@H]1COC.
What is the InChIKey of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]non-8-en-2-yn-1-one?
The InChIKey is RSWWIBVVHHGFHW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-4-5-6-7-8-11-15(17)16-12-9-10-14(16)13-18-2/h3,14H,1,4-7,9-10,12-13H2,2H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]non-8-en-2-yn-1-one?
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]non-8-en-2-yn-1-one has a molecular weight of 249.35 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]non-8-en-2-yn-1-one is sourced from PubChem (CID 102020920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).