3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one

C13H22N2O2 — CID 62064371

IUPAC3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNCC1CCC=CO1)N1CCCC1
InChIInChI=1S/C13H22N2O2/c16-13(15-8-2-3-9-15)6-7-14-11-12-5-1-4-10-17-12/h4,10,12,14H,1-3,5-9,11H2
InChIKeyIJZZLVLXURRZLG-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.28
Rot. Bonds5

About 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one

3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 62064371) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID62064371
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNCC1CCC=CO1)N1CCCC1
InChIInChI=1S/C13H22N2O2/c16-13(15-8-2-3-9-15)6-7-14-11-12-5-1-4-10-17-12/h4,10,12,14H,1-3,5-9,11H2
InChIKeyIJZZLVLXURRZLG-UHFFFAOYSA-N
XLogP1.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one (CID 62064371) is 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one is O=C(CCNCC1CCC=CO1)N1CCCC1.
What is the InChIKey of 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is IJZZLVLXURRZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c16-13(15-8-2-3-9-15)6-7-14-11-12-5-1-4-10-17-12/h4,10,12,14H,1-3,5-9,11H2.
What are the key properties of 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one?
3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 238.33 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 62064371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).