[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-nitro-2-oxo-1-pyridinyl)acetate

C17H24N2O5 — CID 51703907

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-nitro-2-oxo-1-pyridinyl)acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C17H24N2O5/c1-11(2)14-6-4-12(3)8-15(14)24-17(21)10-18-9-13(19(22)23)5-7-16(18)20/h5,7,9,11-12,14-15H,4,6,8,10H2,1-3H3/t12-,14+,15-/m1/s1
InChIKeyVELPPHVHIQFEQU-VHDGCEQUSA-N
MW336.39 g/mol
LogP2.76
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-nitro-2-oxo-1-pyridinyl)acetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-nitro-2-oxo-1-pyridinyl)acetate (PubChem CID 51703907) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-nitro-2-oxo-1-pyridinyl)acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-nitro-2-oxo-1-pyridinyl)acetate
PubChem CID51703907
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-nitro-2-oxo-1-pyridinyl)acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C17H24N2O5/c1-11(2)14-6-4-12(3)8-15(14)24-17(21)10-18-9-13(19(22)23)5-7-16(18)20/h5,7,9,11-12,14-15H,4,6,8,10H2,1-3H3/t12-,14+,15-/m1/s1
InChIKeyVELPPHVHIQFEQU-VHDGCEQUSA-N
XLogP2.76
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-nitro-2-oxo-1-pyridinyl)acetate with MolForge

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Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate
CID 129230703
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-3-methyl-6-nitrobenzimidazol-3-ium-1-yl)acetate iodide
CID 157430454
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(4-nitrophenyl)benzimidazol-3-ium-1-yl]acetate iodide
CID 157252972
methyl 5-cyano-1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-6-oxopyridine-3-carboxylate
CID 51887108
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]carbamate
CID 51729866
(5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate
CID 3638839
(5-methyl-2-propan-2-ylcyclohexyl) 2-piperidin-1-ylacetate
CID 3092154
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-nitrobenzene
CID 10661260
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 25419681
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7102779
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-nitro-2-oxo-1-pyridinyl)acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-nitro-2-oxo-1-pyridinyl)acetate (CID 51703907) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-nitro-2-oxo-1-pyridinyl)acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-nitro-2-oxo-1-pyridinyl)acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-nitro-2-oxo-1-pyridinyl)acetate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1cc([N+](=O)[O-])ccc1=O.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-nitro-2-oxo-1-pyridinyl)acetate?
The InChIKey is VELPPHVHIQFEQU-VHDGCEQUSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-11(2)14-6-4-12(3)8-15(14)24-17(21)10-18-9-13(19(22)23)5-7-16(18)20/h5,7,9,11-12,14-15H,4,6,8,10H2,1-3H3/t12-,14+,15-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-nitro-2-oxo-1-pyridinyl)acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-nitro-2-oxo-1-pyridinyl)acetate has a molecular weight of 336.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-nitro-2-oxo-1-pyridinyl)acetate is sourced from PubChem (CID 51703907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).