[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate

C19H28N2O4 — CID 129230404

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)[C@@H](C)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H28N2O4/c1-12(2)15-10-9-13(3)11-18(15)25-19(22)14(4)20-16-7-5-6-8-17(16)21(23)24/h5-8,12-15,18,20H,9-11H2,1-4H3/t13-,14+,15+,18-/m0/s1
InChIKeyOFQFAMSPCZEBJQ-BORJPKMPSA-N
MW348.44 g/mol
LogP4.40
Rot. Bonds6

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate (PubChem CID 129230404) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate
PubChem CID129230404
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)[C@@H](C)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H28N2O4/c1-12(2)15-10-9-13(3)11-18(15)25-19(22)14(4)20-16-7-5-6-8-17(16)21(23)24/h5-8,12-15,18,20H,9-11H2,1-4H3/t13-,14+,15+,18-/m0/s1
InChIKeyOFQFAMSPCZEBJQ-BORJPKMPSA-N
XLogP4.40
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.40
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'}

Analyze [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate with MolForge

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Related Compounds

[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate
CID 129230407
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-cyclopentyl-2-(2-nitroanilino)acetate
CID 129231029
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate
CID 11869906
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
(5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate
CID 4292101
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylacetate
CID 94196506
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]carbamate
CID 51729866

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate (CID 129230404) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)[C@@H](C)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate?
The InChIKey is OFQFAMSPCZEBJQ-BORJPKMPSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-12(2)15-10-9-13(3)11-18(15)25-19(22)14(4)20-16-7-5-6-8-17(16)21(23)24/h5-8,12-15,18,20H,9-11H2,1-4H3/t13-,14+,15+,18-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate has a molecular weight of 348.44 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate is sourced from PubChem (CID 129230404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).