(4S)-3'-bromospiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,2-oxazole]

C8H11BrN2O — CID 56649605

IUPAC(4S)-3'-bromospiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,2-oxazole]
SMILESBrC1=NOC2(C1)CN1CC[C@H]2C1
InChIInChI=1S/C8H11BrN2O/c9-7-3-8(12-10-7)5-11-2-1-6(8)4-11/h6H,1-5H2/t6-,8?/m0/s1
InChIKeyJDEFLZPKXLSGNJ-UUEFVBAFSA-N
MW231.09 g/mol
LogP1.19
Rot. Bonds

About (4S)-3'-bromospiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,2-oxazole]

(4S)-3'-bromospiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,2-oxazole] (PubChem CID 56649605) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is (4S)-3'-bromospiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,2-oxazole].

Molecular Properties

Compound Name(4S)-3'-bromospiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,2-oxazole]
PubChem CID56649605
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name(4S)-3'-bromospiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,2-oxazole]
SMILESBrC1=NOC2(C1)CN1CC[C@H]2C1
InChIInChI=1S/C8H11BrN2O/c9-7-3-8(12-10-7)5-11-2-1-6(8)4-11/h6H,1-5H2/t6-,8?/m0/s1
InChIKeyJDEFLZPKXLSGNJ-UUEFVBAFSA-N
XLogP1.19
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-3'-bromospiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,2-oxazole] with MolForge

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Related Compounds

3'-(2-methylpropyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,2-oxazole]
CID 25000383
(2'S,3R,4R)-2'-ethylspiro[1-azabicyclo[2.2.1]heptane-3,5'-oxolane]-3'-one
CID 100924172
(2S,4R,4'R)-2-methylspiro[1,3-dioxolane-4,3'-1-azabicyclo[2.2.1]heptane]
CID 10057927
7'-bromo-5'-(3H-indol-5-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-1-benzofuran]
CID 11246835
(3R,4S)-3-amino-1-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 96735288
3-(2-aminoethyl)-1-azabicyclo[2.2.1]heptan-3-ol
CID 105430552
(3R,4S)-3-(hydroxymethyl)-1-azabicyclo[2.2.1]heptan-3-ol
CID 130891891
3-(3,6-dimethylpyrazin-2-yl)-1-azabicyclo[2.2.1]heptan-3-ol
CID 19784188
2-prop-2-ynylspiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one
CID 24999432
2-phenylspiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one
CID 24999434
3-(aminomethyl)-1-azabicyclo[2.2.1]heptan-3-ol;dihydrochloride
CID 70654199
2-(3-fluoro-1-azabicyclo[2.2.1]heptan-3-yl)acetic acid
CID 105435405

Frequently Asked Questions

What is the IUPAC name of (4S)-3'-bromospiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,2-oxazole]?
The IUPAC name of (4S)-3'-bromospiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,2-oxazole] (CID 56649605) is (4S)-3'-bromospiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,2-oxazole].
What is the SMILES notation for (4S)-3'-bromospiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,2-oxazole]?
The canonical SMILES for (4S)-3'-bromospiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,2-oxazole] is BrC1=NOC2(C1)CN1CC[C@H]2C1.
What is the InChIKey of (4S)-3'-bromospiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,2-oxazole]?
The InChIKey is JDEFLZPKXLSGNJ-UUEFVBAFSA-N. The full InChI is InChI=1S/C8H11BrN2O/c9-7-3-8(12-10-7)5-11-2-1-6(8)4-11/h6H,1-5H2/t6-,8?/m0/s1.
What are the key properties of (4S)-3'-bromospiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,2-oxazole]?
(4S)-3'-bromospiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,2-oxazole] has a molecular weight of 231.09 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3'-bromospiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,2-oxazole] is sourced from PubChem (CID 56649605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).