1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-yl]prop-2-en-1-one

C15H23NO2 — CID 126812304

IUPAC1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)(C)O[C@@]2(C[C@@H]3CC[C@H]2C3)C1
InChIInChI=1S/C15H23NO2/c1-4-13(17)16-9-14(2,3)18-15(10-16)8-11-5-6-12(15)7-11/h4,11-12H,1,5-10H2,2-3H3/t11-,12+,15+/m1/s1
InChIKeyFOFYLJJOCLXIDE-XUJVJEKNSA-N
MW249.35 g/mol
LogP2.37
Rot. Bonds1

About 1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-yl]prop-2-en-1-one

1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-yl]prop-2-en-1-one (PubChem CID 126812304) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-yl]prop-2-en-1-one
PubChem CID126812304
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)(C)O[C@@]2(C[C@@H]3CC[C@H]2C3)C1
InChIInChI=1S/C15H23NO2/c1-4-13(17)16-9-14(2,3)18-15(10-16)8-11-5-6-12(15)7-11/h4,11-12H,1,5-10H2,2-3H3/t11-,12+,15+/m1/s1
InChIKeyFOFYLJJOCLXIDE-XUJVJEKNSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-yl]prop-2-en-1-one (CID 126812304) is 1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-yl]prop-2-en-1-one is C=CC(=O)N1CC(C)(C)O[C@@]2(C[C@@H]3CC[C@H]2C3)C1.
What is the InChIKey of 1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-yl]prop-2-en-1-one?
The InChIKey is FOFYLJJOCLXIDE-XUJVJEKNSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-13(17)16-9-14(2,3)18-15(10-16)8-11-5-6-12(15)7-11/h4,11-12H,1,5-10H2,2-3H3/t11-,12+,15+/m1/s1.
What are the key properties of 1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-yl]prop-2-en-1-one?
1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-yl]prop-2-en-1-one has a molecular weight of 249.35 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R)-6',6'-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-morpholine]-4'-yl]prop-2-en-1-one is sourced from PubChem (CID 126812304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).