(1R,5S)-8-(4-chlorobutanoyl)-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one

C13H18ClNO2 — CID 139255448

IUPAC(1R,5S)-8-(4-chlorobutanoyl)-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one
SMILESCCC1=C[C@@H]2CC[C@H](C1=O)N2C(=O)CCCCl
InChIInChI=1S/C13H18ClNO2/c1-2-9-8-10-5-6-11(13(9)17)15(10)12(16)4-3-7-14/h8,10-11H,2-7H2,1H3/t10-,11+/m0/s1
InChIKeyXBWXABOGSKIHPJ-WDEREUQCSA-N
MW255.74 g/mol
LogP2.28
Rot. Bonds4

About (1R,5S)-8-(4-chlorobutanoyl)-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one

(1R,5S)-8-(4-chlorobutanoyl)-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 139255448) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is (1R,5S)-8-(4-chlorobutanoyl)-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5S)-8-(4-chlorobutanoyl)-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one
PubChem CID139255448
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name(1R,5S)-8-(4-chlorobutanoyl)-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one
SMILESCCC1=C[C@@H]2CC[C@H](C1=O)N2C(=O)CCCCl
InChIInChI=1S/C13H18ClNO2/c1-2-9-8-10-5-6-11(13(9)17)15(10)12(16)4-3-7-14/h8,10-11H,2-7H2,1H3/t10-,11+/m0/s1
InChIKeyXBWXABOGSKIHPJ-WDEREUQCSA-N
XLogP2.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,5S)-8-(4-chlorobutanoyl)-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5S)-3-ethyl-8-(4-iodobutanoyl)-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 139255454
(1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 139255456
6-Chloro-1-pentyl-7,7a-dihydroindole-2,3-dione
CID 69108674
1-(5-Chloropentyl)-7,7a-dihydroindole-2,3-dione
CID 69165773

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-(4-chlorobutanoyl)-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5S)-8-(4-chlorobutanoyl)-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one (CID 139255448) is (1R,5S)-8-(4-chlorobutanoyl)-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5S)-8-(4-chlorobutanoyl)-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5S)-8-(4-chlorobutanoyl)-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one is CCC1=C[C@@H]2CC[C@H](C1=O)N2C(=O)CCCCl.
What is the InChIKey of (1R,5S)-8-(4-chlorobutanoyl)-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is XBWXABOGSKIHPJ-WDEREUQCSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-2-9-8-10-5-6-11(13(9)17)15(10)12(16)4-3-7-14/h8,10-11H,2-7H2,1H3/t10-,11+/m0/s1.
What are the key properties of (1R,5S)-8-(4-chlorobutanoyl)-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
(1R,5S)-8-(4-chlorobutanoyl)-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 255.74 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-(4-chlorobutanoyl)-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 139255448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).