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

C18H22BrNO3 — CID 67996454

IUPAC3-[1-(4-bromophenyl)cyclopropyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESO=C1OC2(CCC(O)CC2)CCN1C1(c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H22BrNO3/c19-14-3-1-13(2-4-14)18(9-10-18)20-12-11-17(23-16(20)22)7-5-15(21)6-8-17/h1-4,15,21H,5-12H2
InChIKeyQPUWFWQGERGURS-UHFFFAOYSA-N
MW380.28 g/mol
LogP3.95
Rot. Bonds2

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

3-[1-(4-bromophenyl)cyclopropyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 67996454) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)cyclopropyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)cyclopropyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
PubChem CID67996454
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Name3-[1-(4-bromophenyl)cyclopropyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESO=C1OC2(CCC(O)CC2)CCN1C1(c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H22BrNO3/c19-14-3-1-13(2-4-14)18(9-10-18)20-12-11-17(23-16(20)22)7-5-15(21)6-8-17/h1-4,15,21H,5-12H2
InChIKeyQPUWFWQGERGURS-UHFFFAOYSA-N
XLogP3.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)cyclopropyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of 3-[1-(4-bromophenyl)cyclopropyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 67996454) is 3-[1-(4-bromophenyl)cyclopropyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 3-[1-(4-bromophenyl)cyclopropyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 3-[1-(4-bromophenyl)cyclopropyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is O=C1OC2(CCC(O)CC2)CCN1C1(c2ccc(Br)cc2)CC1.
What is the InChIKey of 3-[1-(4-bromophenyl)cyclopropyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is QPUWFWQGERGURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO3/c19-14-3-1-13(2-4-14)18(9-10-18)20-12-11-17(23-16(20)22)7-5-15(21)6-8-17/h1-4,15,21H,5-12H2.
What are the key properties of 3-[1-(4-bromophenyl)cyclopropyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
3-[1-(4-bromophenyl)cyclopropyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 380.28 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)cyclopropyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 67996454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).