(4aR,8aS)-1-[(2S)-2-(4-nitrophenoxy)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

C18H22N2O5 — CID 51852789

IUPAC(4aR,8aS)-1-[(2S)-2-(4-nitrophenoxy)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESC[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H22N2O5/c1-12(25-14-8-6-13(7-9-14)20(23)24)18(22)19-11-10-17(21)15-4-2-3-5-16(15)19/h6-9,12,15-16H,2-5,10-11H2,1H3/t12-,15+,16-/m0/s1
InChIKeyFHFWBDSLWGAFQC-MAZHCROVSA-N
MW346.38 g/mol
LogP2.72
Rot. Bonds4

About (4aR,8aS)-1-[(2S)-2-(4-nitrophenoxy)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

(4aR,8aS)-1-[(2S)-2-(4-nitrophenoxy)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (PubChem CID 51852789) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (4aR,8aS)-1-[(2S)-2-(4-nitrophenoxy)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.

Molecular Properties

Compound Name(4aR,8aS)-1-[(2S)-2-(4-nitrophenoxy)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
PubChem CID51852789
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(4aR,8aS)-1-[(2S)-2-(4-nitrophenoxy)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESC[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H22N2O5/c1-12(25-14-8-6-13(7-9-14)20(23)24)18(22)19-11-10-17(21)15-4-2-3-5-16(15)19/h6-9,12,15-16H,2-5,10-11H2,1H3/t12-,15+,16-/m0/s1
InChIKeyFHFWBDSLWGAFQC-MAZHCROVSA-N
XLogP2.72
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
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

(2S)-2-(4-nitrophenoxy)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propan-1-one
CID 29092174
ethyl 1-[2-(4-nitrophenoxy)propanoyl]piperidine-4-carboxylate
CID 17230843
2-[1-(2-methoxypropanoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 115870238
1-(2-cyclopentylpyrrolidin-1-yl)-2-(4-methoxyphenoxy)propan-1-one
CID 60540333
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2970972
(2S)-N-(cyclohexylcarbamoyl)-2-(4-nitrophenoxy)propanamide
CID 7816857
(4aR,8aR)-1-(4-nitro-1H-pyrazole-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 51422872
3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
CID 54788015
N,N-dimethyl-2-(4-nitrophenoxy)propanamide
CID 43887389
(2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one
CID 42561110
(2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115214

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-[(2S)-2-(4-nitrophenoxy)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The IUPAC name of (4aR,8aS)-1-[(2S)-2-(4-nitrophenoxy)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (CID 51852789) is (4aR,8aS)-1-[(2S)-2-(4-nitrophenoxy)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.
What is the SMILES notation for (4aR,8aS)-1-[(2S)-2-(4-nitrophenoxy)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The canonical SMILES for (4aR,8aS)-1-[(2S)-2-(4-nitrophenoxy)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC(=O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (4aR,8aS)-1-[(2S)-2-(4-nitrophenoxy)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The InChIKey is FHFWBDSLWGAFQC-MAZHCROVSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-12(25-14-8-6-13(7-9-14)20(23)24)18(22)19-11-10-17(21)15-4-2-3-5-16(15)19/h6-9,12,15-16H,2-5,10-11H2,1H3/t12-,15+,16-/m0/s1.
What are the key properties of (4aR,8aS)-1-[(2S)-2-(4-nitrophenoxy)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
(4aR,8aS)-1-[(2S)-2-(4-nitrophenoxy)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one has a molecular weight of 346.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-[(2S)-2-(4-nitrophenoxy)propanoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is sourced from PubChem (CID 51852789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).