(2S,3R)-3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one

C17H18N2O4 — CID 914355

IUPAC(2S,3R)-3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one
SMILESCN[C@H](C(=O)c1ccccc1)[C@H](OC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O4/c1-18-15(16(20)12-7-4-3-5-8-12)17(23-2)13-9-6-10-14(11-13)19(21)22/h3-11,15,17-18H,1-2H3/t15-,17-/m1/s1
InChIKeyXRTRVAKJWCIIMD-NVXWUHKLSA-N
MW314.34 g/mol
LogP2.75
Rot. Bonds7

About (2S,3R)-3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one

(2S,3R)-3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one (PubChem CID 914355) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2S,3R)-3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name(2S,3R)-3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one
PubChem CID914355
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(2S,3R)-3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one
SMILESCN[C@H](C(=O)c1ccccc1)[C@H](OC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O4/c1-18-15(16(20)12-7-4-3-5-8-12)17(23-2)13-9-6-10-14(11-13)19(21)22/h3-11,15,17-18H,1-2H3/t15-,17-/m1/s1
InChIKeyXRTRVAKJWCIIMD-NVXWUHKLSA-N
XLogP2.75
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.75
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

3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one;perchloric acid
CID 16682564
(2S,3R)-3-methoxy-2-(methylamino)-1,3-diphenylpropan-1-one
CID 910794
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109
N-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 135058637
1-(3-nitrophenyl)ethyl 2-benzoylbenzoate
CID 18090731
(2R,3S)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 11175622
(2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 12022658
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one?
The IUPAC name of (2S,3R)-3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one (CID 914355) is (2S,3R)-3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one.
What is the SMILES notation for (2S,3R)-3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one?
The canonical SMILES for (2S,3R)-3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one is CN[C@H](C(=O)c1ccccc1)[C@H](OC)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S,3R)-3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one?
The InChIKey is XRTRVAKJWCIIMD-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-18-15(16(20)12-7-4-3-5-8-12)17(23-2)13-9-6-10-14(11-13)19(21)22/h3-11,15,17-18H,1-2H3/t15-,17-/m1/s1.
What are the key properties of (2S,3R)-3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one?
(2S,3R)-3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one has a molecular weight of 314.34 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 914355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).