cyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium

C20H23FN3O4+ — CID 8905125

IUPACcyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH+](Cc1ccc(F)cc1)C1CC1
InChIInChI=1S/C20H22FN3O4/c1-13(23(16-7-8-16)12-14-3-5-15(21)6-4-14)20(25)22-18-11-17(24(26)27)9-10-19(18)28-2/h3-6,9-11,13,16H,7-8,12H2,1-2H3,(H,22,25)/p+1/t13-/m1/s1
InChIKeyXVKVVRHUTDKGQU-CYBMUJFWSA-O
MW388.42 g/mol
LogP2.32
Rot. Bonds8

About cyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium

cyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium (PubChem CID 8905125) has the molecular formula C20H23FN3O4+ and a molecular weight of 388.42 g/mol. Its IUPAC name is cyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Namecyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium
PubChem CID8905125
Molecular FormulaC20H23FN3O4+
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Namecyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH+](Cc1ccc(F)cc1)C1CC1
InChIInChI=1S/C20H22FN3O4/c1-13(23(16-7-8-16)12-14-3-5-15(21)6-4-14)20(25)22-18-11-17(24(26)27)9-10-19(18)28-2/h3-6,9-11,13,16H,7-8,12H2,1-2H3,(H,22,25)/p+1/t13-/m1/s1
InChIKeyXVKVVRHUTDKGQU-CYBMUJFWSA-O
XLogP2.32
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium
CID 8517304
(4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8515680
(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2629172
1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 47031768
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
CID 9261709
1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8746296
(2S)-2-(4-fluorophenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 94019296
(3-fluoro-4-methoxyphenyl)methyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9432359
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2368536
N-[2-(4-fluorophenyl)ethyl]-N'-(2-methoxy-5-nitrophenyl)oxamide
CID 108531966
(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8550948

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium?
The IUPAC name of cyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium (CID 8905125) is cyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for cyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for cyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH+](Cc1ccc(F)cc1)C1CC1.
What is the InChIKey of cyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium?
The InChIKey is XVKVVRHUTDKGQU-CYBMUJFWSA-O. The full InChI is InChI=1S/C20H22FN3O4/c1-13(23(16-7-8-16)12-14-3-5-15(21)6-4-14)20(25)22-18-11-17(24(26)27)9-10-19(18)28-2/h3-6,9-11,13,16H,7-8,12H2,1-2H3,(H,22,25)/p+1/t13-/m1/s1.
What are the key properties of cyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium?
cyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium has a molecular weight of 388.42 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(4-fluorophenyl)methyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 8905125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).