(E)-2-methyl-1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]but-2-en-1-one

C13H21NO — CID 100997885

IUPAC(E)-2-methyl-1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]but-2-en-1-one
SMILESC/C=C(\C)C(=O)C1C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C13H21NO/c1-4-9(2)13(15)10-7-11-5-6-12(8-10)14(11)3/h4,10-12H,5-8H2,1-3H3/b9-4+/t10?,11-,12+
InChIKeyHEYWYCRVROXKEE-VTJCOFCJSA-N
MW207.32 g/mol
LogP2.39
Rot. Bonds2

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

(E)-2-methyl-1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]but-2-en-1-one (PubChem CID 100997885) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (E)-2-methyl-1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-2-methyl-1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]but-2-en-1-one
PubChem CID100997885
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(E)-2-methyl-1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]but-2-en-1-one
SMILESC/C=C(\C)C(=O)C1C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C13H21NO/c1-4-9(2)13(15)10-7-11-5-6-12(8-10)14(11)3/h4,10-12H,5-8H2,1-3H3/b9-4+/t10?,11-,12+
InChIKeyHEYWYCRVROXKEE-VTJCOFCJSA-N
XLogP2.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.39
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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Related Compounds

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1-(6-Methyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one
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2-Propionyl-(6-methyl-6-azabicylo[3.2.2]non-2-ene)
CID 12036867
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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]but-2-en-1-one?
The IUPAC name of (E)-2-methyl-1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]but-2-en-1-one (CID 100997885) is (E)-2-methyl-1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]but-2-en-1-one.
What is the SMILES notation for (E)-2-methyl-1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]but-2-en-1-one?
The canonical SMILES for (E)-2-methyl-1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]but-2-en-1-one is C/C=C(\C)C(=O)C1C[C@H]2CC[C@@H](C1)N2C.
What is the InChIKey of (E)-2-methyl-1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]but-2-en-1-one?
The InChIKey is HEYWYCRVROXKEE-VTJCOFCJSA-N. The full InChI is InChI=1S/C13H21NO/c1-4-9(2)13(15)10-7-11-5-6-12(8-10)14(11)3/h4,10-12H,5-8H2,1-3H3/b9-4+/t10?,11-,12+.
What are the key properties of (E)-2-methyl-1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]but-2-en-1-one?
(E)-2-methyl-1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]but-2-en-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]but-2-en-1-one is sourced from PubChem (CID 100997885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).