3-[1-(4-bromophenyl)cyclopropyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione

C18H20BrNO3 — CID 56595805

IUPAC3-[1-(4-bromophenyl)cyclopropyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
SMILESO=C1CCC2(CC1)CCN(C1(c3ccc(Br)cc3)CC1)C(=O)O2
InChIInChI=1S/C18H20BrNO3/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/h1-4H,5-12H2
InChIKeyCOHLMFBHXAQINO-UHFFFAOYSA-N
MW378.27 g/mol
LogP4.16
Rot. Bonds2

About 3-[1-(4-bromophenyl)cyclopropyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione

3-[1-(4-bromophenyl)cyclopropyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione (PubChem CID 56595805) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)cyclopropyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)cyclopropyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
PubChem CID56595805
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Name3-[1-(4-bromophenyl)cyclopropyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
SMILESO=C1CCC2(CC1)CCN(C1(c3ccc(Br)cc3)CC1)C(=O)O2
InChIInChI=1S/C18H20BrNO3/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/h1-4H,5-12H2
InChIKeyCOHLMFBHXAQINO-UHFFFAOYSA-N
XLogP4.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(S)-1-(4-Bromo-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 56595752
3-[(S)-1-Phenyl-propyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67996093
3-[(S)-1-Phenyl-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67996134
3-[(1S)-1-(4-cyclopropylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
CID 67996297
3-[(S)-(4-Bromo-phenyl)-cyclopropyl-methyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67996364
3-[1-(4-Bromophenyl)cyclopropyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996454
Methyl 6-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-6-oxohexanoate
CID 46099758
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
CID 58102378
3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
CID 58118583
methyl 3-(3-((S)-1-(4-bromophenyl)ethyl)-6-isopropyl-2-oxo-1,3-oxazinan-6-yl)propanoate
CID 59635672
3-(3-((S)-1-(4-bromophenyl)ethyl)-6-isopropyl-2-oxo-1,3-oxazinan-6-yl)propanoic acid
CID 59635783
3-[(S)-1-(4-bromophenyl)-ethyl]-6-(cyclopropylmethyl)-6-(2-methylallyl)-1,3-oxazinan-2-one
CID 66735700

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)cyclopropyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The IUPAC name of 3-[1-(4-bromophenyl)cyclopropyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione (CID 56595805) is 3-[1-(4-bromophenyl)cyclopropyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione.
What is the SMILES notation for 3-[1-(4-bromophenyl)cyclopropyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The canonical SMILES for 3-[1-(4-bromophenyl)cyclopropyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione is O=C1CCC2(CC1)CCN(C1(c3ccc(Br)cc3)CC1)C(=O)O2.
What is the InChIKey of 3-[1-(4-bromophenyl)cyclopropyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The InChIKey is COHLMFBHXAQINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3/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/h1-4H,5-12H2.
What are the key properties of 3-[1-(4-bromophenyl)cyclopropyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
3-[1-(4-bromophenyl)cyclopropyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione has a molecular weight of 378.27 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)cyclopropyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione is sourced from PubChem (CID 56595805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).