7-[[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]methyl]-6-oxaspiro[3.4]octan-5-one

C18H22BrNO3 — CID 166304171

IUPAC7-[[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]methyl]-6-oxaspiro[3.4]octan-5-one
SMILESO=C1OC(CN2CCC(O)(c3cccc(Br)c3)C2)CC12CCC2
InChIInChI=1S/C18H22BrNO3/c19-14-4-1-3-13(9-14)18(22)7-8-20(12-18)11-15-10-17(5-2-6-17)16(21)23-15/h1,3-4,9,15,22H,2,5-8,10-12H2
InChIKeyALINYJUAMDRPGF-UHFFFAOYSA-N
MW380.28 g/mol
LogP2.83
Rot. Bonds3

About 7-[[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]methyl]-6-oxaspiro[3.4]octan-5-one

7-[[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]methyl]-6-oxaspiro[3.4]octan-5-one (PubChem CID 166304171) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is 7-[[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]methyl]-6-oxaspiro[3.4]octan-5-one.

Molecular Properties

Compound Name7-[[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]methyl]-6-oxaspiro[3.4]octan-5-one
PubChem CID166304171
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Name7-[[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]methyl]-6-oxaspiro[3.4]octan-5-one
SMILESO=C1OC(CN2CCC(O)(c3cccc(Br)c3)C2)CC12CCC2
InChIInChI=1S/C18H22BrNO3/c19-14-4-1-3-13(9-14)18(22)7-8-20(12-18)11-15-10-17(5-2-6-17)16(21)23-15/h1,3-4,9,15,22H,2,5-8,10-12H2
InChIKeyALINYJUAMDRPGF-UHFFFAOYSA-N
XLogP2.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]methyl]-6-oxaspiro[3.4]octan-5-one?
The IUPAC name of 7-[[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]methyl]-6-oxaspiro[3.4]octan-5-one (CID 166304171) is 7-[[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]methyl]-6-oxaspiro[3.4]octan-5-one.
What is the SMILES notation for 7-[[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]methyl]-6-oxaspiro[3.4]octan-5-one?
The canonical SMILES for 7-[[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]methyl]-6-oxaspiro[3.4]octan-5-one is O=C1OC(CN2CCC(O)(c3cccc(Br)c3)C2)CC12CCC2.
What is the InChIKey of 7-[[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]methyl]-6-oxaspiro[3.4]octan-5-one?
The InChIKey is ALINYJUAMDRPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO3/c19-14-4-1-3-13(9-14)18(22)7-8-20(12-18)11-15-10-17(5-2-6-17)16(21)23-15/h1,3-4,9,15,22H,2,5-8,10-12H2.
What are the key properties of 7-[[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]methyl]-6-oxaspiro[3.4]octan-5-one?
7-[[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]methyl]-6-oxaspiro[3.4]octan-5-one has a molecular weight of 380.28 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]methyl]-6-oxaspiro[3.4]octan-5-one is sourced from PubChem (CID 166304171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).