[(1R,2R)-2-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate

C10H19N3O4 — CID 14799069

IUPAC[(1R,2R)-2-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate
SMILESCC(C)(N)C(=O)N[C@@H]1CCCC[C@H]1O[N+](=O)[O-]
InChIInChI=1S/C10H19N3O4/c1-10(2,11)9(14)12-7-5-3-4-6-8(7)17-13(15)16/h7-8H,3-6,11H2,1-2H3,(H,12,14)/t7-,8-/m1/s1
InChIKeyJYRASOQROPBXHD-HTQZYQBOSA-N
MW245.28 g/mol
LogP0.36
Rot. Bonds4

About [(1R,2R)-2-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate

[(1R,2R)-2-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate (PubChem CID 14799069) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is [(1R,2R)-2-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate.

Molecular Properties

Compound Name[(1R,2R)-2-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate
PubChem CID14799069
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Name[(1R,2R)-2-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate
SMILESCC(C)(N)C(=O)N[C@@H]1CCCC[C@H]1O[N+](=O)[O-]
InChIInChI=1S/C10H19N3O4/c1-10(2,11)9(14)12-7-5-3-4-6-8(7)17-13(15)16/h7-8H,3-6,11H2,1-2H3,(H,12,14)/t7-,8-/m1/s1
InChIKeyJYRASOQROPBXHD-HTQZYQBOSA-N
XLogP0.36
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.36
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate?
The IUPAC name of [(1R,2R)-2-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate (CID 14799069) is [(1R,2R)-2-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate.
What is the SMILES notation for [(1R,2R)-2-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate?
The canonical SMILES for [(1R,2R)-2-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate is CC(C)(N)C(=O)N[C@@H]1CCCC[C@H]1O[N+](=O)[O-].
What is the InChIKey of [(1R,2R)-2-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate?
The InChIKey is JYRASOQROPBXHD-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H19N3O4/c1-10(2,11)9(14)12-7-5-3-4-6-8(7)17-13(15)16/h7-8H,3-6,11H2,1-2H3,(H,12,14)/t7-,8-/m1/s1.
What are the key properties of [(1R,2R)-2-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate?
[(1R,2R)-2-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate has a molecular weight of 245.28 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate is sourced from PubChem (CID 14799069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).