methyl 1-[(1R,2R)-2-[3-(2-nitroanilino)propanoylamino]cyclohexyl]triazole-4-carboxylate

C19H24N6O5 — CID 51963253

IUPACmethyl 1-[(1R,2R)-2-[3-(2-nitroanilino)propanoylamino]cyclohexyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2CCCC[C@H]2NC(=O)CCNc2ccccc2[N+](=O)[O-])nn1
InChIInChI=1S/C19H24N6O5/c1-30-19(27)15-12-24(23-22-15)16-8-4-3-7-14(16)21-18(26)10-11-20-13-6-2-5-9-17(13)25(28)29/h2,5-6,9,12,14,16,20H,3-4,7-8,10-11H2,1H3,(H,21,26)/t14-,16-/m1/s1
InChIKeyFFRUZYFDYVYAKP-GDBMZVCRSA-N
MW416.44 g/mol
LogP2.08
Rot. Bonds8

About methyl 1-[(1R,2R)-2-[3-(2-nitroanilino)propanoylamino]cyclohexyl]triazole-4-carboxylate

methyl 1-[(1R,2R)-2-[3-(2-nitroanilino)propanoylamino]cyclohexyl]triazole-4-carboxylate (PubChem CID 51963253) has the molecular formula C19H24N6O5 and a molecular weight of 416.44 g/mol. Its IUPAC name is methyl 1-[(1R,2R)-2-[3-(2-nitroanilino)propanoylamino]cyclohexyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1R,2R)-2-[3-(2-nitroanilino)propanoylamino]cyclohexyl]triazole-4-carboxylate
PubChem CID51963253
Molecular FormulaC19H24N6O5
Molecular Weight416.44 g/mol
Exact Mass416.18
IUPAC Namemethyl 1-[(1R,2R)-2-[3-(2-nitroanilino)propanoylamino]cyclohexyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2CCCC[C@H]2NC(=O)CCNc2ccccc2[N+](=O)[O-])nn1
InChIInChI=1S/C19H24N6O5/c1-30-19(27)15-12-24(23-22-15)16-8-4-3-7-14(16)21-18(26)10-11-20-13-6-2-5-9-17(13)25(28)29/h2,5-6,9,12,14,16,20H,3-4,7-8,10-11H2,1H3,(H,21,26)/t14-,16-/m1/s1
InChIKeyFFRUZYFDYVYAKP-GDBMZVCRSA-N
XLogP2.08
TPSA141.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride
CID 119609788
N-(2-methylpiperidin-3-yl)-3-(2-nitroanilino)propanamide;hydrochloride
CID 120574846
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide
CID 55950137
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide
CID 100850407
1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea
CID 47009180
1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid
CID 119175826
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
N-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-nitroanilino)propanamide
CID 60516197
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2-nitroanilino)propanamide
CID 119572924
(2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide
CID 95312226
2-methylidene-4-(2-nitroanilino)butanoic acid
CID 23139707
N-[(1-hydroxycyclopentyl)methyl]-3-(2-nitroanilino)propanamide
CID 111331433

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1R,2R)-2-[3-(2-nitroanilino)propanoylamino]cyclohexyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(1R,2R)-2-[3-(2-nitroanilino)propanoylamino]cyclohexyl]triazole-4-carboxylate (CID 51963253) is methyl 1-[(1R,2R)-2-[3-(2-nitroanilino)propanoylamino]cyclohexyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(1R,2R)-2-[3-(2-nitroanilino)propanoylamino]cyclohexyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(1R,2R)-2-[3-(2-nitroanilino)propanoylamino]cyclohexyl]triazole-4-carboxylate is COC(=O)c1cn([C@@H]2CCCC[C@H]2NC(=O)CCNc2ccccc2[N+](=O)[O-])nn1.
What is the InChIKey of methyl 1-[(1R,2R)-2-[3-(2-nitroanilino)propanoylamino]cyclohexyl]triazole-4-carboxylate?
The InChIKey is FFRUZYFDYVYAKP-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H24N6O5/c1-30-19(27)15-12-24(23-22-15)16-8-4-3-7-14(16)21-18(26)10-11-20-13-6-2-5-9-17(13)25(28)29/h2,5-6,9,12,14,16,20H,3-4,7-8,10-11H2,1H3,(H,21,26)/t14-,16-/m1/s1.
What are the key properties of methyl 1-[(1R,2R)-2-[3-(2-nitroanilino)propanoylamino]cyclohexyl]triazole-4-carboxylate?
methyl 1-[(1R,2R)-2-[3-(2-nitroanilino)propanoylamino]cyclohexyl]triazole-4-carboxylate has a molecular weight of 416.44 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1R,2R)-2-[3-(2-nitroanilino)propanoylamino]cyclohexyl]triazole-4-carboxylate is sourced from PubChem (CID 51963253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).