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

C13H19NO — CID 102098120

IUPAC(1R,2R,5S)-2,8-bis(prop-2-enyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESC=CC[C@H]1C(=O)C[C@@H]2CC[C@H]1N2CC=C
InChIInChI=1S/C13H19NO/c1-3-5-11-12-7-6-10(9-13(11)15)14(12)8-4-2/h3-4,10-12H,1-2,5-9H2/t10-,11+,12+/m0/s1
InChIKeyYFLQRHTTWXXAGN-QJPTWQEYSA-N
MW205.30 g/mol
LogP2.17
Rot. Bonds4

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

(1R,2R,5S)-2,8-bis(prop-2-enyl)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 102098120) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (1R,2R,5S)-2,8-bis(prop-2-enyl)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,2R,5S)-2,8-bis(prop-2-enyl)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID102098120
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(1R,2R,5S)-2,8-bis(prop-2-enyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESC=CC[C@H]1C(=O)C[C@@H]2CC[C@H]1N2CC=C
InChIInChI=1S/C13H19NO/c1-3-5-11-12-7-6-10(9-13(11)15)14(12)8-4-2/h3-4,10-12H,1-2,5-9H2/t10-,11+,12+/m0/s1
InChIKeyYFLQRHTTWXXAGN-QJPTWQEYSA-N
XLogP2.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.17
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)-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
(1S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 102234243
8-Methyl-2-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-one
CID 90775840
(3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
CID 56600814
8-(Cyclohex-3-en-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 62739630
2-(1-But-3-enylpyrrolidin-2-yl)cyclopentan-1-one
CID 79543636
2-(1-Pent-4-enylpyrrolidin-2-yl)cyclopentan-1-one
CID 79543952
2-(1-But-3-en-2-ylpyrrolidin-2-yl)cyclopentan-1-one
CID 79544106

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2,8-bis(prop-2-enyl)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,2R,5S)-2,8-bis(prop-2-enyl)-8-azabicyclo[3.2.1]octan-3-one (CID 102098120) is (1R,2R,5S)-2,8-bis(prop-2-enyl)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,2R,5S)-2,8-bis(prop-2-enyl)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,2R,5S)-2,8-bis(prop-2-enyl)-8-azabicyclo[3.2.1]octan-3-one is C=CC[C@H]1C(=O)C[C@@H]2CC[C@H]1N2CC=C.
What is the InChIKey of (1R,2R,5S)-2,8-bis(prop-2-enyl)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is YFLQRHTTWXXAGN-QJPTWQEYSA-N. The full InChI is InChI=1S/C13H19NO/c1-3-5-11-12-7-6-10(9-13(11)15)14(12)8-4-2/h3-4,10-12H,1-2,5-9H2/t10-,11+,12+/m0/s1.
What are the key properties of (1R,2R,5S)-2,8-bis(prop-2-enyl)-8-azabicyclo[3.2.1]octan-3-one?
(1R,2R,5S)-2,8-bis(prop-2-enyl)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 205.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2,8-bis(prop-2-enyl)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 102098120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).