3-[2-(4-bromophenyl)propan-2-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one

C18H24BrNO3 — CID 56595803

IUPAC3-[2-(4-bromophenyl)propan-2-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESCC(C)(c1ccc(Br)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C18H24BrNO3/c1-17(2,13-3-5-14(19)6-4-13)20-12-11-18(23-16(20)22)9-7-15(21)8-10-18/h3-6,15,21H,7-12H2,1-2H3
InChIKeyXCDZHSCPNZHJNG-UHFFFAOYSA-N
MW382.30 g/mol
LogP4.20
Rot. Bonds2

About 3-[2-(4-bromophenyl)propan-2-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one

3-[2-(4-bromophenyl)propan-2-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 56595803) has the molecular formula C18H24BrNO3 and a molecular weight of 382.30 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)propan-2-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)propan-2-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
PubChem CID56595803
Molecular FormulaC18H24BrNO3
Molecular Weight382.30 g/mol
Exact Mass381.09
IUPAC Name3-[2-(4-bromophenyl)propan-2-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESCC(C)(c1ccc(Br)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C18H24BrNO3/c1-17(2,13-3-5-14(19)6-4-13)20-12-11-18(23-16(20)22)9-7-15(21)8-10-18/h3-6,15,21H,7-12H2,1-2H3
InChIKeyXCDZHSCPNZHJNG-UHFFFAOYSA-N
XLogP4.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)propan-2-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of 3-[2-(4-bromophenyl)propan-2-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 56595803) is 3-[2-(4-bromophenyl)propan-2-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)propan-2-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 3-[2-(4-bromophenyl)propan-2-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is CC(C)(c1ccc(Br)cc1)N1CCC2(CCC(O)CC2)OC1=O.
What is the InChIKey of 3-[2-(4-bromophenyl)propan-2-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is XCDZHSCPNZHJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO3/c1-17(2,13-3-5-14(19)6-4-13)20-12-11-18(23-16(20)22)9-7-15(21)8-10-18/h3-6,15,21H,7-12H2,1-2H3.
What are the key properties of 3-[2-(4-bromophenyl)propan-2-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
3-[2-(4-bromophenyl)propan-2-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 382.30 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)propan-2-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 56595803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).