(1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one

C13H19NO2 — CID 139255456

IUPAC(1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one
SMILESCCCC(=O)N1[C@@H]2C=C(CC)C(=O)[C@H]1CC2
InChIInChI=1S/C13H19NO2/c1-3-5-12(15)14-10-6-7-11(14)13(16)9(4-2)8-10/h8,10-11H,3-7H2,1-2H3/t10-,11+/m0/s1
InChIKeyYTVHCHMPJLXZGI-WDEREUQCSA-N
MW221.30 g/mol
LogP2.07
Rot. Bonds3

About (1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one

(1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 139255456) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one
PubChem CID139255456
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one
SMILESCCCC(=O)N1[C@@H]2C=C(CC)C(=O)[C@H]1CC2
InChIInChI=1S/C13H19NO2/c1-3-5-12(15)14-10-6-7-11(14)13(16)9(4-2)8-10/h8,10-11H,3-7H2,1-2H3/t10-,11+/m0/s1
InChIKeyYTVHCHMPJLXZGI-WDEREUQCSA-N
XLogP2.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Tropenone
CID 129654199
5-(2-Methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one
CID 131873140
8-Methyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 138970224
(1R,5S)-8-(4-chlorobutanoyl)-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 139255448
(1R,5S)-3-ethyl-8-(4-iodobutanoyl)-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 139255454
(S)-6-Methyl-1,8a-dihydroindolizine-3,8(2H,5H)-dione
CID 45115954
3,6,7,8-Tetramethyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 22949082
(7R)-3,6,7,8-tetramethyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 59875568
(1S,5R)-4-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 68636479
1-Pentyl-7,7a-dihydroindole-2,3-dione
CID 69108014
1-Hexyl-7,7a-dihydroindole-2,3-dione
CID 69164057
(E)-1-[(2S)-2-acetylpyrrolidin-1-yl]pent-2-en-1-one
CID 88976973

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one (CID 139255456) is (1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one is CCCC(=O)N1[C@@H]2C=C(CC)C(=O)[C@H]1CC2.
What is the InChIKey of (1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is YTVHCHMPJLXZGI-WDEREUQCSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-5-12(15)14-10-6-7-11(14)13(16)9(4-2)8-10/h8,10-11H,3-7H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
(1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 221.30 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 139255456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).