(4aS,7aS)-6-[1-(3-nitrophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C15H21N3O2 — CID 102678797

IUPAC(4aS,7aS)-6-[1-(3-nitrophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(c1cccc([N+](=O)[O-])c1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H21N3O2/c1-11(12-4-2-6-14(8-12)18(19)20)17-9-13-5-3-7-16-15(13)10-17/h2,4,6,8,11,13,15-16H,3,5,7,9-10H2,1H3/t11?,13-,15+/m0/s1
InChIKeyGOEBTEYEKXXBKA-RDNFXGMISA-N
MW275.35 g/mol
LogP2.34
Rot. Bonds3

About (4aS,7aS)-6-[1-(3-nitrophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-[1-(3-nitrophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678797) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (4aS,7aS)-6-[1-(3-nitrophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-[1-(3-nitrophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678797
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(4aS,7aS)-6-[1-(3-nitrophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(c1cccc([N+](=O)[O-])c1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H21N3O2/c1-11(12-4-2-6-14(8-12)18(19)20)17-9-13-5-3-7-16-15(13)10-17/h2,4,6,8,11,13,15-16H,3,5,7,9-10H2,1H3/t11?,13-,15+/m0/s1
InChIKeyGOEBTEYEKXXBKA-RDNFXGMISA-N
XLogP2.34
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4aS,7aS)-6-(3-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683876
6-[1-(3,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678696
6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680967
(4aS,7aS)-6-[1-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678911
6-[1-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678537
(4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 67445491
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
1-(3-nitrophenyl)-3-pyrrolidin-2-ylpiperidine
CID 60977775
(4aS,7aS)-6-[1-(4-propan-2-yloxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678943
1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677871
6-(1-naphthalen-1-ylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678358
N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119923683

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[1-(3-nitrophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-[1-(3-nitrophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678797) is (4aS,7aS)-6-[1-(3-nitrophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-[1-(3-nitrophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-[1-(3-nitrophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is CC(c1cccc([N+](=O)[O-])c1)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-[1-(3-nitrophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is GOEBTEYEKXXBKA-RDNFXGMISA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11(12-4-2-6-14(8-12)18(19)20)17-9-13-5-3-7-16-15(13)10-17/h2,4,6,8,11,13,15-16H,3,5,7,9-10H2,1H3/t11?,13-,15+/m0/s1.
What are the key properties of (4aS,7aS)-6-[1-(3-nitrophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-[1-(3-nitrophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 275.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[1-(3-nitrophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).