[(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]azanium

C17H25FN3O3+ — CID 11939562

IUPAC[(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]azanium
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1[NH2+][C@@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H24FN3O3/c1-10-5-4-6-15(11(10)2)19-12(3)17(22)20-13-7-8-14(18)16(9-13)21(23)24/h7-12,15,19H,4-6H2,1-3H3,(H,20,22)/p+1/t10-,11+,12-,15+/m0/s1
InChIKeyDVKBLWLQTNGERO-OZTPJHRESA-O
MW338.40 g/mol
LogP2.45
Rot. Bonds5

About [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]azanium

[(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]azanium (PubChem CID 11939562) has the molecular formula C17H25FN3O3+ and a molecular weight of 338.40 g/mol. Its IUPAC name is [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]azanium
PubChem CID11939562
Molecular FormulaC17H25FN3O3+
Molecular Weight338.40 g/mol
Exact Mass338.19
IUPAC Name[(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]azanium
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1[NH2+][C@@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H24FN3O3/c1-10-5-4-6-15(11(10)2)19-12(3)17(22)20-13-7-8-14(18)16(9-13)21(23)24/h7-12,15,19H,4-6H2,1-3H3,(H,20,22)/p+1/t10-,11+,12-,15+/m0/s1
InChIKeyDVKBLWLQTNGERO-OZTPJHRESA-O
XLogP2.45
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S,2R,3R)-2,3-dimethylcyclohexyl]azanium
CID 11946760
(2R)-2-cyclopentylsulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 8763649
(2S)-2-amino-N-(4-fluoro-3-nitrophenyl)propanamide
CID 61145688
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium
CID 8859131
propan-2-yl N-(4-fluoro-3-nitrophenyl)carbamate
CID 107812713
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium
CID 8645949
1-cyclopentyl-3-(4-fluoro-3-nitrophenyl)urea
CID 107812710
[(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]azanium
CID 11939442
N-(4-fluoro-3-nitrophenyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 72684236
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
2-(3,4-difluorophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 55387447
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33273655

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]azanium (CID 11939562) is [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]azanium is C[C@@H]1[C@@H](C)CCC[C@H]1[NH2+][C@@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]azanium?
The InChIKey is DVKBLWLQTNGERO-OZTPJHRESA-O. The full InChI is InChI=1S/C17H24FN3O3/c1-10-5-4-6-15(11(10)2)19-12(3)17(22)20-13-7-8-14(18)16(9-13)21(23)24/h7-12,15,19H,4-6H2,1-3H3,(H,20,22)/p+1/t10-,11+,12-,15+/m0/s1.
What are the key properties of [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]azanium?
[(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]azanium has a molecular weight of 338.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 11939562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).