(1S,4S,5R,6S)-5-methyl-5-phenyl-6-(prop-2-enylamino)bicyclo[2.2.2]octan-2-one

C18H23NO — CID 46854328

IUPAC(1S,4S,5R,6S)-5-methyl-5-phenyl-6-(prop-2-enylamino)bicyclo[2.2.2]octan-2-one
SMILESC=CCN[C@H]1[C@@H]2CC[C@@H](CC2=O)[C@]1(C)c1ccccc1
InChIInChI=1S/C18H23NO/c1-3-11-19-17-15-10-9-14(12-16(15)20)18(17,2)13-7-5-4-6-8-13/h3-8,14-15,17,19H,1,9-12H2,2H3/t14-,15+,17-,18-/m0/s1
InChIKeyZNFGCNQHOSAJGB-MVJTYMMSSA-N
MW269.39 g/mol
LogP3.09
Rot. Bonds4

About (1S,4S,5R,6S)-5-methyl-5-phenyl-6-(prop-2-enylamino)bicyclo[2.2.2]octan-2-one

(1S,4S,5R,6S)-5-methyl-5-phenyl-6-(prop-2-enylamino)bicyclo[2.2.2]octan-2-one (PubChem CID 46854328) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is (1S,4S,5R,6S)-5-methyl-5-phenyl-6-(prop-2-enylamino)bicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name(1S,4S,5R,6S)-5-methyl-5-phenyl-6-(prop-2-enylamino)bicyclo[2.2.2]octan-2-one
PubChem CID46854328
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name(1S,4S,5R,6S)-5-methyl-5-phenyl-6-(prop-2-enylamino)bicyclo[2.2.2]octan-2-one
SMILESC=CCN[C@H]1[C@@H]2CC[C@@H](CC2=O)[C@]1(C)c1ccccc1
InChIInChI=1S/C18H23NO/c1-3-11-19-17-15-10-9-14(12-16(15)20)18(17,2)13-7-5-4-6-8-13/h3-8,14-15,17,19H,1,9-12H2,2H3/t14-,15+,17-,18-/m0/s1
InChIKeyZNFGCNQHOSAJGB-MVJTYMMSSA-N
XLogP3.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6S)-5-methyl-5-phenyl-6-(prop-2-enylamino)bicyclo[2.2.2]octan-2-one?
The IUPAC name of (1S,4S,5R,6S)-5-methyl-5-phenyl-6-(prop-2-enylamino)bicyclo[2.2.2]octan-2-one (CID 46854328) is (1S,4S,5R,6S)-5-methyl-5-phenyl-6-(prop-2-enylamino)bicyclo[2.2.2]octan-2-one.
What is the SMILES notation for (1S,4S,5R,6S)-5-methyl-5-phenyl-6-(prop-2-enylamino)bicyclo[2.2.2]octan-2-one?
The canonical SMILES for (1S,4S,5R,6S)-5-methyl-5-phenyl-6-(prop-2-enylamino)bicyclo[2.2.2]octan-2-one is C=CCN[C@H]1[C@@H]2CC[C@@H](CC2=O)[C@]1(C)c1ccccc1.
What is the InChIKey of (1S,4S,5R,6S)-5-methyl-5-phenyl-6-(prop-2-enylamino)bicyclo[2.2.2]octan-2-one?
The InChIKey is ZNFGCNQHOSAJGB-MVJTYMMSSA-N. The full InChI is InChI=1S/C18H23NO/c1-3-11-19-17-15-10-9-14(12-16(15)20)18(17,2)13-7-5-4-6-8-13/h3-8,14-15,17,19H,1,9-12H2,2H3/t14-,15+,17-,18-/m0/s1.
What are the key properties of (1S,4S,5R,6S)-5-methyl-5-phenyl-6-(prop-2-enylamino)bicyclo[2.2.2]octan-2-one?
(1S,4S,5R,6S)-5-methyl-5-phenyl-6-(prop-2-enylamino)bicyclo[2.2.2]octan-2-one has a molecular weight of 269.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6S)-5-methyl-5-phenyl-6-(prop-2-enylamino)bicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 46854328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).