1-(3-hydroxy-3-methylpyrrolidin-1-yl)hept-6-yn-1-one

C12H19NO2 — CID 103908950

IUPAC1-(3-hydroxy-3-methylpyrrolidin-1-yl)hept-6-yn-1-one
SMILESC#CCCCCC(=O)N1CCC(C)(O)C1
InChIInChI=1S/C12H19NO2/c1-3-4-5-6-7-11(14)13-9-8-12(2,15)10-13/h1,15H,4-10H2,2H3
InChIKeyCHAFMUUIDQKAHB-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.16
Rot. Bonds4

About 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hept-6-yn-1-one

1-(3-hydroxy-3-methylpyrrolidin-1-yl)hept-6-yn-1-one (PubChem CID 103908950) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hept-6-yn-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylpyrrolidin-1-yl)hept-6-yn-1-one
PubChem CID103908950
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name1-(3-hydroxy-3-methylpyrrolidin-1-yl)hept-6-yn-1-one
SMILESC#CCCCCC(=O)N1CCC(C)(O)C1
InChIInChI=1S/C12H19NO2/c1-3-4-5-6-7-11(14)13-9-8-12(2,15)10-13/h1,15H,4-10H2,2H3
InChIKeyCHAFMUUIDQKAHB-UHFFFAOYSA-N
XLogP1.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one
CID 103726993
1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one
CID 134168411
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(prop-2-ynylamino)ethanone
CID 103356013
3-amino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103355732
1-(3-fluoro-3-methylpyrrolidin-1-yl)pent-4-yn-1-one
CID 130638343
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpentan-1-one
CID 103726885
1-(3,3-difluoropyrrolidin-1-yl)pent-4-yn-1-one
CID 130744097
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 103726798
2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103355718
1-(4-hydroxy-4-methylpiperidin-1-yl)nonan-1-one
CID 80707384
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-piperidin-4-ylpropan-1-one
CID 103356003
1-(3-hydroxyazetidin-1-yl)hept-6-yn-1-one
CID 103909260

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hept-6-yn-1-one?
The IUPAC name of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hept-6-yn-1-one (CID 103908950) is 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hept-6-yn-1-one.
What is the SMILES notation for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hept-6-yn-1-one?
The canonical SMILES for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hept-6-yn-1-one is C#CCCCCC(=O)N1CCC(C)(O)C1.
What is the InChIKey of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hept-6-yn-1-one?
The InChIKey is CHAFMUUIDQKAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-4-5-6-7-11(14)13-9-8-12(2,15)10-13/h1,15H,4-10H2,2H3.
What are the key properties of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hept-6-yn-1-one?
1-(3-hydroxy-3-methylpyrrolidin-1-yl)hept-6-yn-1-one has a molecular weight of 209.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)hept-6-yn-1-one is sourced from PubChem (CID 103908950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).