1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyrrolidin-3-ylpropan-1-one

C16H27NO3 — CID 116605977

IUPAC1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyrrolidin-3-ylpropan-1-one
SMILESO=C(CCC1CCNC1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H27NO3/c18-15(2-1-13-3-7-17-12-13)14-4-8-20-16(11-14)5-9-19-10-6-16/h13-14,17H,1-12H2
InChIKeyKNKJMQJKCPRXQL-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.92
Rot. Bonds4

About 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyrrolidin-3-ylpropan-1-one

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyrrolidin-3-ylpropan-1-one (PubChem CID 116605977) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyrrolidin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyrrolidin-3-ylpropan-1-one
PubChem CID116605977
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyrrolidin-3-ylpropan-1-one
SMILESO=C(CCC1CCNC1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H27NO3/c18-15(2-1-13-3-7-17-12-13)14-4-8-20-16(11-14)5-9-19-10-6-16/h13-14,17H,1-12H2
InChIKeyKNKJMQJKCPRXQL-UHFFFAOYSA-N
XLogP1.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-piperidin-4-ylpropan-1-one
CID 116563375
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-pyrrolidin-3-ylethanone
CID 116583409
1-(5-oxaspiro[3.5]nonan-8-yl)-3-piperidin-4-ylpropan-1-one
CID 116563307
1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-pyrrolidin-3-ylethanone
CID 116583410
1-(5-oxaspiro[3.5]nonan-8-yl)-2-piperidin-3-ylethanone
CID 116564109
1-cyclopropyl-3-(2,6-dioxaspiro[4.5]decan-9-yl)propan-1-one
CID 79924083
3-cyclohexyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 115788253
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-ethoxypropan-1-one
CID 105116599
3-amino-1-(2,6-dioxaspiro[4.5]decan-9-yl)propan-1-one
CID 116550718
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-propoxypropan-1-one
CID 105116596
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyridin-4-ylpropan-1-one
CID 105116552
1-(2,6-dioxaspiro[4.5]decan-9-yl)-4-methylpentan-1-one
CID 79913667

Frequently Asked Questions

What is the IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyrrolidin-3-ylpropan-1-one?
The IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyrrolidin-3-ylpropan-1-one (CID 116605977) is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyrrolidin-3-ylpropan-1-one.
What is the SMILES notation for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyrrolidin-3-ylpropan-1-one?
The canonical SMILES for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyrrolidin-3-ylpropan-1-one is O=C(CCC1CCNC1)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyrrolidin-3-ylpropan-1-one?
The InChIKey is KNKJMQJKCPRXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c18-15(2-1-13-3-7-17-12-13)14-4-8-20-16(11-14)5-9-19-10-6-16/h13-14,17H,1-12H2.
What are the key properties of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyrrolidin-3-ylpropan-1-one?
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyrrolidin-3-ylpropan-1-one has a molecular weight of 281.40 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyrrolidin-3-ylpropan-1-one is sourced from PubChem (CID 116605977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).