(3S,8Z,10aR)-7,7-dimethyl-5-oxo-1,2,3,6,10,10a-hexahydropyrrolo[1,2-a]azocine-3-carbaldehyde

C13H19NO2 — CID 178086243

IUPAC(3S,8Z,10aR)-7,7-dimethyl-5-oxo-1,2,3,6,10,10a-hexahydropyrrolo[1,2-a]azocine-3-carbaldehyde
SMILESCC1(C)/C=C\C[C@H]2CC[C@@H](C=O)N2C(=O)C1
InChIInChI=1S/C13H19NO2/c1-13(2)7-3-4-10-5-6-11(9-15)14(10)12(16)8-13/h3,7,9-11H,4-6,8H2,1-2H3/b7-3-/t10-,11-/m0/s1
InChIKeyZTANBYKMGISFIJ-BLWKVAPGSA-N
MW221.30 g/mol
LogP1.92
Rot. Bonds1

About (3S,8Z,10aR)-7,7-dimethyl-5-oxo-1,2,3,6,10,10a-hexahydropyrrolo[1,2-a]azocine-3-carbaldehyde

(3S,8Z,10aR)-7,7-dimethyl-5-oxo-1,2,3,6,10,10a-hexahydropyrrolo[1,2-a]azocine-3-carbaldehyde (PubChem CID 178086243) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (3S,8Z,10aR)-7,7-dimethyl-5-oxo-1,2,3,6,10,10a-hexahydropyrrolo[1,2-a]azocine-3-carbaldehyde.

Molecular Properties

Compound Name(3S,8Z,10aR)-7,7-dimethyl-5-oxo-1,2,3,6,10,10a-hexahydropyrrolo[1,2-a]azocine-3-carbaldehyde
PubChem CID178086243
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(3S,8Z,10aR)-7,7-dimethyl-5-oxo-1,2,3,6,10,10a-hexahydropyrrolo[1,2-a]azocine-3-carbaldehyde
SMILESCC1(C)/C=C\C[C@H]2CC[C@@H](C=O)N2C(=O)C1
InChIInChI=1S/C13H19NO2/c1-13(2)7-3-4-10-5-6-11(9-15)14(10)12(16)8-13/h3,7,9-11H,4-6,8H2,1-2H3/b7-3-/t10-,11-/m0/s1
InChIKeyZTANBYKMGISFIJ-BLWKVAPGSA-N
XLogP1.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-azaspiro[4.4]non-7-ene-2,3-dicarbaldehyde
CID 58807919
(2S)-1-oct-7-enoylpyrrolidine-2-carbaldehyde
CID 87984077
1-Methyl-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-2-carbaldehyde
CID 88275904
(2S)-1-methyl-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-2-carbaldehyde
CID 88275905
(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbaldehyde
CID 135254971
(2S)-4-(2-ethenylhexa-3,5-dienyl)-1-propanoylpyrrolidine-2-carbaldehyde
CID 143012003
(3S,6S,8aS)-6-(3-aminopropyl)-6-methyl-5-oxo-1,2,3,8a-tetrahydroindolizine-3-carbaldehyde
CID 166811691
2-[4-methyl-1-[(Z)-10-methylundec-8-enoyl]pyrrolidin-2-yl]-2-oxoacetaldehyde
CID 144156681

Frequently Asked Questions

What is the IUPAC name of (3S,8Z,10aR)-7,7-dimethyl-5-oxo-1,2,3,6,10,10a-hexahydropyrrolo[1,2-a]azocine-3-carbaldehyde?
The IUPAC name of (3S,8Z,10aR)-7,7-dimethyl-5-oxo-1,2,3,6,10,10a-hexahydropyrrolo[1,2-a]azocine-3-carbaldehyde (CID 178086243) is (3S,8Z,10aR)-7,7-dimethyl-5-oxo-1,2,3,6,10,10a-hexahydropyrrolo[1,2-a]azocine-3-carbaldehyde.
What is the SMILES notation for (3S,8Z,10aR)-7,7-dimethyl-5-oxo-1,2,3,6,10,10a-hexahydropyrrolo[1,2-a]azocine-3-carbaldehyde?
The canonical SMILES for (3S,8Z,10aR)-7,7-dimethyl-5-oxo-1,2,3,6,10,10a-hexahydropyrrolo[1,2-a]azocine-3-carbaldehyde is CC1(C)/C=C\C[C@H]2CC[C@@H](C=O)N2C(=O)C1.
What is the InChIKey of (3S,8Z,10aR)-7,7-dimethyl-5-oxo-1,2,3,6,10,10a-hexahydropyrrolo[1,2-a]azocine-3-carbaldehyde?
The InChIKey is ZTANBYKMGISFIJ-BLWKVAPGSA-N. The full InChI is InChI=1S/C13H19NO2/c1-13(2)7-3-4-10-5-6-11(9-15)14(10)12(16)8-13/h3,7,9-11H,4-6,8H2,1-2H3/b7-3-/t10-,11-/m0/s1.
What are the key properties of (3S,8Z,10aR)-7,7-dimethyl-5-oxo-1,2,3,6,10,10a-hexahydropyrrolo[1,2-a]azocine-3-carbaldehyde?
(3S,8Z,10aR)-7,7-dimethyl-5-oxo-1,2,3,6,10,10a-hexahydropyrrolo[1,2-a]azocine-3-carbaldehyde has a molecular weight of 221.30 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8Z,10aR)-7,7-dimethyl-5-oxo-1,2,3,6,10,10a-hexahydropyrrolo[1,2-a]azocine-3-carbaldehyde is sourced from PubChem (CID 178086243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).