(1R,2S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one

C11H17NO — CID 125484860

IUPAC(1R,2S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
SMILESC=CC[C@@H]1C(=O)C[C@H]2CC[C@H]1N2C
InChIInChI=1S/C11H17NO/c1-3-4-9-10-6-5-8(12(10)2)7-11(9)13/h3,8-10H,1,4-7H2,2H3/t8-,9+,10-/m1/s1
InChIKeyCMRCHQFJZBVABW-KXUCPTDWSA-N
MW179.26 g/mol
LogP1.61
Rot. Bonds2

About (1R,2S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one

(1R,2S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 125484860) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (1R,2S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,2S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID125484860
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(1R,2S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
SMILESC=CC[C@@H]1C(=O)C[C@H]2CC[C@H]1N2C
InChIInChI=1S/C11H17NO/c1-3-4-9-10-6-5-8(12(10)2)7-11(9)13/h3,8-10H,1,4-7H2,2H3/t8-,9+,10-/m1/s1
InChIKeyCMRCHQFJZBVABW-KXUCPTDWSA-N
XLogP1.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6S,7S)-10-methyl-7-prop-2-enyl-10-azabicyclo[4.3.1]decan-8-one
CID 134947919
(1S,2S)-2,8-bis(prop-2-enyl)-8-azabicyclo[3.2.1]octan-3-one
CID 134947963
(1S,2S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one
CID 134965756
(1S,2S)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 134966008
1-[(2R)-8-methyl-2-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 91303451
(1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138967016
4,5,5-Trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
CID 171950157
(1S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 102234243
(1S,5R)-8-methyl-2-pentyl-8-azabicyclo[3.2.1]octan-3-one
CID 102234244
(1S,5R)-2-heptyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 102234246
8-Methyl-2-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-one
CID 90775840
2-Ethyl-4,8-dimethyl-8-azabicyclo[3.2.1]octan-3-one
CID 117758980

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,2S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one (CID 125484860) is (1R,2S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,2S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,2S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one is C=CC[C@@H]1C(=O)C[C@H]2CC[C@H]1N2C.
What is the InChIKey of (1R,2S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is CMRCHQFJZBVABW-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-4-9-10-6-5-8(12(10)2)7-11(9)13/h3,8-10H,1,4-7H2,2H3/t8-,9+,10-/m1/s1.
What are the key properties of (1R,2S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one?
(1R,2S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 179.26 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 125484860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).