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

C15H21N3O3 — CID 102683914

IUPAC(4aS,7aS)-6-(3-ethoxy-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCOc1cc(N2C[C@@H]3CCCN[C@@H]3C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O3/c1-2-21-14-7-12(6-13(8-14)18(19)20)17-9-11-4-3-5-16-15(11)10-17/h6-8,11,15-16H,2-5,9-10H2,1H3/t11-,15+/m0/s1
InChIKeyQRCLXHMTDFHXFU-XHDPSFHLSA-N
MW291.35 g/mol
LogP2.18
Rot. Bonds4

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

(4aS,7aS)-6-(3-ethoxy-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102683914) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (4aS,7aS)-6-(3-ethoxy-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(3-ethoxy-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102683914
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(4aS,7aS)-6-(3-ethoxy-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCOc1cc(N2C[C@@H]3CCCN[C@@H]3C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O3/c1-2-21-14-7-12(6-13(8-14)18(19)20)17-9-11-4-3-5-16-15(11)10-17/h6-8,11,15-16H,2-5,9-10H2,1H3/t11-,15+/m0/s1
InChIKeyQRCLXHMTDFHXFU-XHDPSFHLSA-N
XLogP2.18
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-(3-methyl-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683398
6-(3-ethoxy-4-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683596
(4aS,7aS)-6-(3-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683876
1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid
CID 80737855
2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine
CID 80744438
6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683457
1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine
CID 80744489
5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-nitroaniline
CID 106750014
1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine
CID 82994311
1-(3-nitrophenyl)-3-pyrrolidin-2-ylpiperidine
CID 60977775
3-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane
CID 64941701
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline
CID 113336395

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(3-ethoxy-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(3-ethoxy-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102683914) is (4aS,7aS)-6-(3-ethoxy-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(3-ethoxy-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(3-ethoxy-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is CCOc1cc(N2C[C@@H]3CCCN[C@@H]3C2)cc([N+](=O)[O-])c1.
What is the InChIKey of (4aS,7aS)-6-(3-ethoxy-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is QRCLXHMTDFHXFU-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-21-14-7-12(6-13(8-14)18(19)20)17-9-11-4-3-5-16-15(11)10-17/h6-8,11,15-16H,2-5,9-10H2,1H3/t11-,15+/m0/s1.
What are the key properties of (4aS,7aS)-6-(3-ethoxy-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(3-ethoxy-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 291.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(3-ethoxy-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102683914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).