1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrol-3-yl]butan-1-ol

C17H27NO2 — CID 102899559

IUPAC1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrol-3-yl]butan-1-ol
SMILESCCCC(O)c1ccn(CC2CCC3(CCCC3)O2)c1
InChIInChI=1S/C17H27NO2/c1-2-5-16(19)14-7-11-18(12-14)13-15-6-10-17(20-15)8-3-4-9-17/h7,11-12,15-16,19H,2-6,8-10,13H2,1H3
InChIKeyGQWKCJVRCBIYNF-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.81
Rot. Bonds5

About 1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrol-3-yl]butan-1-ol

1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrol-3-yl]butan-1-ol (PubChem CID 102899559) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrol-3-yl]butan-1-ol.

Molecular Properties

Compound Name1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrol-3-yl]butan-1-ol
PubChem CID102899559
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrol-3-yl]butan-1-ol
SMILESCCCC(O)c1ccn(CC2CCC3(CCCC3)O2)c1
InChIInChI=1S/C17H27NO2/c1-2-5-16(19)14-7-11-18(12-14)13-15-6-10-17(20-15)8-3-4-9-17/h7,11-12,15-16,19H,2-6,8-10,13H2,1H3
InChIKeyGQWKCJVRCBIYNF-UHFFFAOYSA-N
XLogP3.81
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrol-3-yl]butan-1-ol?
The IUPAC name of 1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrol-3-yl]butan-1-ol (CID 102899559) is 1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrol-3-yl]butan-1-ol.
What is the SMILES notation for 1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrol-3-yl]butan-1-ol?
The canonical SMILES for 1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrol-3-yl]butan-1-ol is CCCC(O)c1ccn(CC2CCC3(CCCC3)O2)c1.
What is the InChIKey of 1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrol-3-yl]butan-1-ol?
The InChIKey is GQWKCJVRCBIYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-2-5-16(19)14-7-11-18(12-14)13-15-6-10-17(20-15)8-3-4-9-17/h7,11-12,15-16,19H,2-6,8-10,13H2,1H3.
What are the key properties of 1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrol-3-yl]butan-1-ol?
1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrol-3-yl]butan-1-ol has a molecular weight of 277.41 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrol-3-yl]butan-1-ol is sourced from PubChem (CID 102899559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).