(1R,5S)-8-methyl-2-[(E)-2-methylbut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-one

C13H19NO2 — CID 11806251

IUPAC(1R,5S)-8-methyl-2-[(E)-2-methylbut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESC/C=C(\C)C(=O)C1C(=O)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C13H19NO2/c1-4-8(2)13(16)12-10-6-5-9(14(10)3)7-11(12)15/h4,9-10,12H,5-7H2,1-3H3/b8-4+/t9-,10+,12?/m0/s1
InChIKeyYHCPBKKJCMCUDP-OSUFLNAVSA-N
MW221.30 g/mol
LogP1.57
Rot. Bonds2

About (1R,5S)-8-methyl-2-[(E)-2-methylbut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-one

(1R,5S)-8-methyl-2-[(E)-2-methylbut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 11806251) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (1R,5S)-8-methyl-2-[(E)-2-methylbut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,5S)-8-methyl-2-[(E)-2-methylbut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID11806251
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(1R,5S)-8-methyl-2-[(E)-2-methylbut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESC/C=C(\C)C(=O)C1C(=O)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C13H19NO2/c1-4-8(2)13(16)12-10-6-5-9(14(10)3)7-11(12)15/h4,9-10,12H,5-7H2,1-3H3/b8-4+/t9-,10+,12?/m0/s1
InChIKeyYHCPBKKJCMCUDP-OSUFLNAVSA-N
XLogP1.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,5S)-8-methyl-2-[(E)-2-methylbut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-one with MolForge

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Related Compounds

Grandisine D
CID 16040172
(5S,6R)-6-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carbonyl]-5-methylcyclohex-2-en-1-one
CID 163105591
1-(6-Methyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one
CID 12036865
2-Propionyl-(6-methyl-6-azabicylo[3.2.2]non-2-ene)
CID 12036867
3,6,7,8-Tetramethyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 22949082
6-Methyl-4-propanoyl-6-azabicyclo[3.2.2]non-3-en-7-one
CID 24895700
(7R)-3,6,7,8-tetramethyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 59875568
1-[(2S)-2,6-dimethyl-6-azabicyclo[3.2.2]non-3-en-4-yl]propan-1-one
CID 67023559
1-(2,6-Dimethyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one
CID 67023560
1-[4-(Dimethylamino)cyclohexen-1-yl]-2-ethylbutan-1-one
CID 68213282
8-Methyl-2-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-one
CID 90775840
1-[(1R,5S)-6-methyl-6-azabicyclo[3.2.2]non-2-en-2-yl]propan-1-one
CID 10856343

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-methyl-2-[(E)-2-methylbut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,5S)-8-methyl-2-[(E)-2-methylbut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-one (CID 11806251) is (1R,5S)-8-methyl-2-[(E)-2-methylbut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,5S)-8-methyl-2-[(E)-2-methylbut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,5S)-8-methyl-2-[(E)-2-methylbut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-one is C/C=C(\C)C(=O)C1C(=O)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of (1R,5S)-8-methyl-2-[(E)-2-methylbut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is YHCPBKKJCMCUDP-OSUFLNAVSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-8(2)13(16)12-10-6-5-9(14(10)3)7-11(12)15/h4,9-10,12H,5-7H2,1-3H3/b8-4+/t9-,10+,12?/m0/s1.
What are the key properties of (1R,5S)-8-methyl-2-[(E)-2-methylbut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-one?
(1R,5S)-8-methyl-2-[(E)-2-methylbut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 221.30 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-methyl-2-[(E)-2-methylbut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 11806251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).