2-[(1S,2S,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate

C13H19NO3 — CID 100964411

IUPAC2-[(1S,2S,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate
SMILESCC(=O)OCCN1[C@@H]2C=C[C@H]1[C@H](C)C(=O)[C@H]2C
InChIInChI=1S/C13H19NO3/c1-8-11-4-5-12(9(2)13(8)16)14(11)6-7-17-10(3)15/h4-5,8-9,11-12H,6-7H2,1-3H3/t8-,9-,11-,12+/m0/s1
InChIKeyGAUUUMANUGZSIX-FSZOTQKASA-N
MW237.30 g/mol
LogP1.01
Rot. Bonds3

About 2-[(1S,2S,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate

2-[(1S,2S,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate (PubChem CID 100964411) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[(1S,2S,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(1S,2S,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate
PubChem CID100964411
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[(1S,2S,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate
SMILESCC(=O)OCCN1[C@@H]2C=C[C@H]1[C@H](C)C(=O)[C@H]2C
InChIInChI=1S/C13H19NO3/c1-8-11-4-5-12(9(2)13(8)16)14(11)6-7-17-10(3)15/h4-5,8-9,11-12H,6-7H2,1-3H3/t8-,9-,11-,12+/m0/s1
InChIKeyGAUUUMANUGZSIX-FSZOTQKASA-N
XLogP1.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1S,2S,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate with MolForge

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Launch Full Analysis

Related Compounds

8-(2-Acetoxyethyl)-2,4-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 73192702
Methyl 2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 12413222
methyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 11138335
2-[(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate
CID 15353127
Methyl 2-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 45094911
Tert-butyl 2-(3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl)acetate
CID 169651425
methyl (1R,4R,5S)-2,2,4-trimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 10537056
methyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 11252786
methyl (1S,2S,5S)-2-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 11481209
methyl (1S,2S,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 101133290
methyl (2S,4R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 102182864
(4-Cyclopent-3-en-1-yl-4-oxobutyl)-(2-ethoxy-2-oxoethyl)-dimethylazanium
CID 161676528

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate?
The IUPAC name of 2-[(1S,2S,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate (CID 100964411) is 2-[(1S,2S,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate.
What is the SMILES notation for 2-[(1S,2S,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate?
The canonical SMILES for 2-[(1S,2S,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate is CC(=O)OCCN1[C@@H]2C=C[C@H]1[C@H](C)C(=O)[C@H]2C.
What is the InChIKey of 2-[(1S,2S,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate?
The InChIKey is GAUUUMANUGZSIX-FSZOTQKASA-N. The full InChI is InChI=1S/C13H19NO3/c1-8-11-4-5-12(9(2)13(8)16)14(11)6-7-17-10(3)15/h4-5,8-9,11-12H,6-7H2,1-3H3/t8-,9-,11-,12+/m0/s1.
What are the key properties of 2-[(1S,2S,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate?
2-[(1S,2S,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate has a molecular weight of 237.30 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate is sourced from PubChem (CID 100964411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).