N-hydroxy-4-[[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]methoxycarbonyl]benzeneamine oxide

C18H25NO5 — CID 163162301

IUPACN-hydroxy-4-[[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]methoxycarbonyl]benzeneamine oxide
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@@H](COC(=O)c2ccc([NH+]([O-])O)cc2)C1=O
InChIInChI=1S/C18H25NO5/c1-11(2)15-9-4-12(3)16(17(15)20)10-24-18(21)13-5-7-14(8-6-13)19(22)23/h5-8,11-12,15-16,19,22H,4,9-10H2,1-3H3/t12-,15+,16-/m1/s1
InChIKeyRKMNLUDXAUAGQG-UHOFOFEASA-N
MW335.40 g/mol
LogP2.13
Rot. Bonds5

About N-hydroxy-4-[[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]methoxycarbonyl]benzeneamine oxide

N-hydroxy-4-[[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]methoxycarbonyl]benzeneamine oxide (PubChem CID 163162301) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is N-hydroxy-4-[[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]methoxycarbonyl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]methoxycarbonyl]benzeneamine oxide
PubChem CID163162301
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC NameN-hydroxy-4-[[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]methoxycarbonyl]benzeneamine oxide
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@@H](COC(=O)c2ccc([NH+]([O-])O)cc2)C1=O
InChIInChI=1S/C18H25NO5/c1-11(2)15-9-4-12(3)16(17(15)20)10-24-18(21)13-5-7-14(8-6-13)19(22)23/h5-8,11-12,15-16,19,22H,4,9-10H2,1-3H3/t12-,15+,16-/m1/s1
InChIKeyRKMNLUDXAUAGQG-UHOFOFEASA-N
XLogP2.13
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-hydroxy-4-[[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]methoxycarbonyl]benzeneamine oxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]methoxycarbonyl]benzeneamine oxide?
The IUPAC name of N-hydroxy-4-[[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]methoxycarbonyl]benzeneamine oxide (CID 163162301) is N-hydroxy-4-[[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]methoxycarbonyl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-[[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]methoxycarbonyl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-4-[[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]methoxycarbonyl]benzeneamine oxide is CC(C)[C@@H]1CC[C@@H](C)[C@@H](COC(=O)c2ccc([NH+]([O-])O)cc2)C1=O.
What is the InChIKey of N-hydroxy-4-[[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]methoxycarbonyl]benzeneamine oxide?
The InChIKey is RKMNLUDXAUAGQG-UHOFOFEASA-N. The full InChI is InChI=1S/C18H25NO5/c1-11(2)15-9-4-12(3)16(17(15)20)10-24-18(21)13-5-7-14(8-6-13)19(22)23/h5-8,11-12,15-16,19,22H,4,9-10H2,1-3H3/t12-,15+,16-/m1/s1.
What are the key properties of N-hydroxy-4-[[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]methoxycarbonyl]benzeneamine oxide?
N-hydroxy-4-[[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]methoxycarbonyl]benzeneamine oxide has a molecular weight of 335.40 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[(1S,3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]methoxycarbonyl]benzeneamine oxide is sourced from PubChem (CID 163162301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).