(3S)-3-[2-hydroperoxy-2-(2-nitrophenyl)ethyl]-5-methylhexanamide

C15H22N2O5 — CID 88554292

IUPAC(3S)-3-[2-hydroperoxy-2-(2-nitrophenyl)ethyl]-5-methylhexanamide
SMILESCC(C)C[C@H](CC(N)=O)CC(OO)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O5/c1-10(2)7-11(9-15(16)18)8-14(22-21)12-5-3-4-6-13(12)17(19)20/h3-6,10-11,14,21H,7-9H2,1-2H3,(H2,16,18)/t11-,14?/m0/s1
InChIKeyZXYRLZJVGVHCDY-ZSOXZCCMSA-N
MW310.35 g/mol
LogP3.05
Rot. Bonds9

About (3S)-3-[2-hydroperoxy-2-(2-nitrophenyl)ethyl]-5-methylhexanamide

(3S)-3-[2-hydroperoxy-2-(2-nitrophenyl)ethyl]-5-methylhexanamide (PubChem CID 88554292) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is (3S)-3-[2-hydroperoxy-2-(2-nitrophenyl)ethyl]-5-methylhexanamide.

Molecular Properties

Compound Name(3S)-3-[2-hydroperoxy-2-(2-nitrophenyl)ethyl]-5-methylhexanamide
PubChem CID88554292
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name(3S)-3-[2-hydroperoxy-2-(2-nitrophenyl)ethyl]-5-methylhexanamide
SMILESCC(C)C[C@H](CC(N)=O)CC(OO)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O5/c1-10(2)7-11(9-15(16)18)8-14(22-21)12-5-3-4-6-13(12)17(19)20/h3-6,10-11,14,21H,7-9H2,1-2H3,(H2,16,18)/t11-,14?/m0/s1
InChIKeyZXYRLZJVGVHCDY-ZSOXZCCMSA-N
XLogP3.05
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
2-(2-nitrophenyl)propanethioic S-acid
CID 21317382
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
prop-2-enyl 2-(2-nitrophenyl)propanoate
CID 101449684
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
3,4-dihydroxy-4-(2-methyl-3-nitrophenyl)butanamide
CID 171899655
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741
1-(1-methoxy-2-methylpropyl)-2-nitrobenzene
CID 173058022
methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 171198321

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-hydroperoxy-2-(2-nitrophenyl)ethyl]-5-methylhexanamide?
The IUPAC name of (3S)-3-[2-hydroperoxy-2-(2-nitrophenyl)ethyl]-5-methylhexanamide (CID 88554292) is (3S)-3-[2-hydroperoxy-2-(2-nitrophenyl)ethyl]-5-methylhexanamide.
What is the SMILES notation for (3S)-3-[2-hydroperoxy-2-(2-nitrophenyl)ethyl]-5-methylhexanamide?
The canonical SMILES for (3S)-3-[2-hydroperoxy-2-(2-nitrophenyl)ethyl]-5-methylhexanamide is CC(C)C[C@H](CC(N)=O)CC(OO)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3S)-3-[2-hydroperoxy-2-(2-nitrophenyl)ethyl]-5-methylhexanamide?
The InChIKey is ZXYRLZJVGVHCDY-ZSOXZCCMSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-10(2)7-11(9-15(16)18)8-14(22-21)12-5-3-4-6-13(12)17(19)20/h3-6,10-11,14,21H,7-9H2,1-2H3,(H2,16,18)/t11-,14?/m0/s1.
What are the key properties of (3S)-3-[2-hydroperoxy-2-(2-nitrophenyl)ethyl]-5-methylhexanamide?
(3S)-3-[2-hydroperoxy-2-(2-nitrophenyl)ethyl]-5-methylhexanamide has a molecular weight of 310.35 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-hydroperoxy-2-(2-nitrophenyl)ethyl]-5-methylhexanamide is sourced from PubChem (CID 88554292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).