N-[(1R,2S)-2-hydroxy-2-methoxy-2-(3-nitrophenyl)-1-phenylethyl]acetamide

C17H18N2O5 — CID 67656070

IUPACN-[(1R,2S)-2-hydroxy-2-methoxy-2-(3-nitrophenyl)-1-phenylethyl]acetamide
SMILESCO[C@@](O)(c1cccc([N+](=O)[O-])c1)[C@H](NC(C)=O)c1ccccc1
InChIInChI=1S/C17H18N2O5/c1-12(20)18-16(13-7-4-3-5-8-13)17(21,24-2)14-9-6-10-15(11-14)19(22)23/h3-11,16,21H,1-2H3,(H,18,20)/t16-,17+/m1/s1
InChIKeyDZICGPIDYWNHRF-SJORKVTESA-N
MW330.34 g/mol
LogP2.26
Rot. Bonds6

About N-[(1R,2S)-2-hydroxy-2-methoxy-2-(3-nitrophenyl)-1-phenylethyl]acetamide

N-[(1R,2S)-2-hydroxy-2-methoxy-2-(3-nitrophenyl)-1-phenylethyl]acetamide (PubChem CID 67656070) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is N-[(1R,2S)-2-hydroxy-2-methoxy-2-(3-nitrophenyl)-1-phenylethyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-hydroxy-2-methoxy-2-(3-nitrophenyl)-1-phenylethyl]acetamide
PubChem CID67656070
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC NameN-[(1R,2S)-2-hydroxy-2-methoxy-2-(3-nitrophenyl)-1-phenylethyl]acetamide
SMILESCO[C@@](O)(c1cccc([N+](=O)[O-])c1)[C@H](NC(C)=O)c1ccccc1
InChIInChI=1S/C17H18N2O5/c1-12(20)18-16(13-7-4-3-5-8-13)17(21,24-2)14-9-6-10-15(11-14)19(22)23/h3-11,16,21H,1-2H3,(H,18,20)/t16-,17+/m1/s1
InChIKeyDZICGPIDYWNHRF-SJORKVTESA-N
XLogP2.26
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 2936242
N-[1-hydroxy-3-(3-nitrophenyl)propan-2-yl]acetamide
CID 22747826
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CID 7132987
1,3-dinitrobenzene;methyl benzoate
CID 174443884
acetyl (3S)-3-amino-3-(3-nitrophenyl)-3-phenylpropanoate
CID 174367935
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
(2-acetamidoethylamino)-(3-nitrophenyl)methanediolate
CID 59286407
N-[(S)-(2-hydroxy-5-methoxyphenyl)-(3-nitrophenyl)methyl]acetamide
CID 139076253
N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide
CID 4269008
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 26975254
1-(3-nitrophenoxy)-2-phenylpropan-2-ol
CID 62373825

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-hydroxy-2-methoxy-2-(3-nitrophenyl)-1-phenylethyl]acetamide?
The IUPAC name of N-[(1R,2S)-2-hydroxy-2-methoxy-2-(3-nitrophenyl)-1-phenylethyl]acetamide (CID 67656070) is N-[(1R,2S)-2-hydroxy-2-methoxy-2-(3-nitrophenyl)-1-phenylethyl]acetamide.
What is the SMILES notation for N-[(1R,2S)-2-hydroxy-2-methoxy-2-(3-nitrophenyl)-1-phenylethyl]acetamide?
The canonical SMILES for N-[(1R,2S)-2-hydroxy-2-methoxy-2-(3-nitrophenyl)-1-phenylethyl]acetamide is CO[C@@](O)(c1cccc([N+](=O)[O-])c1)[C@H](NC(C)=O)c1ccccc1.
What is the InChIKey of N-[(1R,2S)-2-hydroxy-2-methoxy-2-(3-nitrophenyl)-1-phenylethyl]acetamide?
The InChIKey is DZICGPIDYWNHRF-SJORKVTESA-N. The full InChI is InChI=1S/C17H18N2O5/c1-12(20)18-16(13-7-4-3-5-8-13)17(21,24-2)14-9-6-10-15(11-14)19(22)23/h3-11,16,21H,1-2H3,(H,18,20)/t16-,17+/m1/s1.
What are the key properties of N-[(1R,2S)-2-hydroxy-2-methoxy-2-(3-nitrophenyl)-1-phenylethyl]acetamide?
N-[(1R,2S)-2-hydroxy-2-methoxy-2-(3-nitrophenyl)-1-phenylethyl]acetamide has a molecular weight of 330.34 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-hydroxy-2-methoxy-2-(3-nitrophenyl)-1-phenylethyl]acetamide is sourced from PubChem (CID 67656070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).