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

C36H44Br2N2O6 — CID 162233198

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.O=C1OC2(CCC(O)CC2)CCN1C1(c2ccc(Br)cc2)CC1
InChIInChI=1S/2C18H22BrNO3/c2*19-14-3-1-13(2-4-14)18(9-10-18)20-12-11-17(23-16(20)22)7-5-15(21)6-8-17/h2*1-4,15,21H,5-12H2
InChIKeyZVSDLTRVHSBINI-UHFFFAOYSA-N
MW760.56 g/mol
LogP7.91
Rot. Bonds4

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 162233198) has the molecular formula C36H44Br2N2O6 and a molecular weight of 760.56 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 CID162233198
Molecular FormulaC36H44Br2N2O6
Molecular Weight760.56 g/mol
Exact Mass758.16
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.O=C1OC2(CCC(O)CC2)CCN1C1(c2ccc(Br)cc2)CC1
InChIInChI=1S/2C18H22BrNO3/c2*19-14-3-1-13(2-4-14)18(9-10-18)20-12-11-17(23-16(20)22)7-5-15(21)6-8-17/h2*1-4,15,21H,5-12H2
InChIKeyZVSDLTRVHSBINI-UHFFFAOYSA-N
XLogP7.91
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.56
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 56595757
1-[1-(4-bromophenyl)cyclopropyl]piperidin-4-ol
CID 167714055
9-hydroxy-3-(1-phenylethyl)-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996360
9-[amino(hydroxy)methyl]-3-[1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 77454703
3-[(1S)-1-(4-aminophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 70652584
9-hydroxy-3-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996624
9-hydroxy-3-[1-(4-methoxyphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996292
ethyl 3-[1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate
CID 77394129
9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 160709287
2-[1-(4-bromophenyl)-3-hydroxycyclobutyl]isoindole-1,3-dione
CID 58034749
3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 162243349
9-hydroxy-3-[1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 123341907

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 162233198) 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.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 ZVSDLTRVHSBINI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H22BrNO3/c2*19-14-3-1-13(2-4-14)18(9-10-18)20-12-11-17(23-16(20)22)7-5-15(21)6-8-17/h2*1-4,15,21H,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 760.56 g/mol, XLogP of 7.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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 162233198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).